Table 6 Medicinal and Drug-like properties of selected compounds predicted using SwissADME

6-Caffeoylsucrose

Formula: C₂₁H₂₈O₁₄

Molecular weight: 504.44 g/mol

Num. heavy atoms: 35

Num. arom. heavy atoms: 6

Fraction Csp3: 0.57

Num. rotatable bonds: 9

Num. H-bond acceptors: 14

Num. H-bond donors:9

Molar Refractivity: 111.55

TPSA: 236.06

Log Po/w (iLOGP): 1.77

Log Po/w (XLOGP3): -2.30

Log Po/w (WLOGP): -3.83

Log Po/w (MLOGP): -3.59

Log Po/w (SILICOS-IT): -2.65

Consensus Log Po/w: -2.12

Log S (ESOL): -1.05

Solubility: 4.48e + 01 mg/ml; 8.88e-02 mol/l

Class: Very soluble

Log S (Ali): -2.12

Solubility: 3.81e + 00 mg/ml; 7.56e-03 mol/l

Class: Soluble

Log S (SILICOS-IT): 2.10

Solubility: 6.39e + 04 mg/ml; 1.27e + 02 mol/l

Class: Soluble

GI absorption: Low

BBB permeant: No

P-gp substrate: No

CYP1A2 inhibitor: No

CYP2C19 inhibitor: No

CYP2C9 inhibitor: No

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -11.01 cm/s

Lipinski: No; 3 violations: MW > 500, NorO > 10, NHorOH > 5

Ghose: No; 2 violations: MW > 480, WLOGP < -0.4

Veber: No; 1 violation: TPSA > 140

Egan: No; 1 violation: TPSA > 131.6

Muegge: No; 4 violations: XLOGP3 < -2, TPSA > 150, H-acc > 10, H-don > 5

Bioavailability Score: 0.17

PAINS: 1 alert: catechol_A

Brenk: 2 alerts: catechol, michael_acceptor_1

Leadlikeness: No; 2 violations: MW > 350, Rotors > 7

Synthetic accessibility: 5.56

N-Acetyldehydroanonaine

Formula: C₁₉H₁₅NO₃

SMolecular weight: 305.33 g/mol

Num. heavy atoms: 23

Num. arom. heavy atoms: 14

Fraction Csp3: 0.21

Num. rotatable bonds: 1

Num. H-bond acceptors: 3

Num. H-bond donors: 0

Molar Refractivity: 92.52

TPSA: 38.77

Log Po/w (iLOGP): 2.93

Log Po/w (XLOGP3): 3.63

Log Po/w (WLOGP): 3.25

Log Po/w (MLOGP): 2.89

Log Po/w (SILICOS-IT): 3.88

Consensus Log Po/w: 3.32

Log S (ESOL): -4.40

Solubility: 1.20e-02 mg/ml; 3.94e-05 mol/l

Class: Moderately soluble

Log S (Ali): -4.13

Solubility: 2.25e-02 mg/ml; 7.38e-05 mol/l

Class: Moderately soluble

Log S (SILICOS-IT): -5.71

Solubility: 5.94e-04 mg/ml; 1.95e-06 mol/l

Class: Moderately soluble

GI absorption: High

BBB permeant: Yes

P-gp substrate: Yes

CYP1A2 inhibitor: Yes

CYP2C19 inhibitor: Yes

CYP2C9 inhibitor: Yes

CYP2D6 inhibitor: No

CYP3A4 inhibitor: Yes

Log Kp (skin permeation): -5.59 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: Yes

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 1 alert: polycyclic_aromatic_hydrocarbon_3

Leadlikeness: No; 1 violation: XLOGP3 > 3.5

Synthetic accessibility: 2.53

Bryaflavan

Formula: C₁₇H₁₈O₆

Molecular weight: 318.32 g/mol

Num. heavy atoms: 23

Num. arom. heavy atoms: 12

Fraction Csp3: 0.29

Num. rotatable bonds: 3

Num. H-bond acceptors: 6

Num. H-bond donors:3

Molar Refractivity: 84.13

TPSA: 88.38

Log Po/w (iLOGP): 2.43

Log Po/w (XLOGP3): 2.55

Log Po/w (WLOGP): 2.54

Log Po/w (MLOGP): 1.00

Log Po/w (SILICOS-IT): 2.44

Consensus Log Po/w: 2.19

Log S (ESOL): -3.61

Solubility: 7.85e-02 mg/ml; 2.47e-04 mol/l

Class: Soluble

Log S (Ali): -4.05

Solubility: 2.82e-02 mg/ml; 8.84e-05 mol/l

Class: Moderately soluble

Log S (SILICOS-IT): -3.77

Solubility: 5.47e-02 mg/ml; 1.72e-04 mol/l

Class: Soluble

GI absorption: High

BBB permeant: No

P-gp substrate: Yes

CYP1A2 inhibitor: Yes

CYP2C19 inhibitor: No

CYP2C9 inhibitor: No

CYP2D6 inhibitor: Yes

CYP3A4 inhibitor: Yes

Log Kp (skin permeation): -6.43 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: Yes

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 1 alert: catechol_A

Brenk: 1 alert: catechol

Leadlikeness: Yes

Synthetic accessibility: 3.41

Purpuritenin A

Formula: C₁₉H₁₆O₃

Molecular weight: 292.33 g/mol

Num. heavy atoms: 22

Num. arom. heavy atoms: 15

Fraction Csp3: 0.11

Num. rotatable bonds: 4

Num. H-bond acceptors: 3

Num. H-bond donors: 0

Molar Refractivity: 87.48

TPSA: 39.44

Log Po/w (iLOGP): 3.14

Log Po/w (XLOGP3): 4.43

Log Po/w (WLOGP): 4.54

Log Po/w (MLOGP): 2.59

Log Po/w (SILICOS-IT): 4.94

Consensus Log Po/w: 3.93

Log S (ESOL): -4.68

Solubility: 6.05e-03 mg/ml; 2.07e-05 mol/l

Class: Moderately soluble

Log S (Ali): -4.98

Solubility: 3.09e-03 mg/ml; 1.06e-05 mol/l

Class: Moderately soluble

Log S (SILICOS-IT): -6.35

Solubility: 1.31e-04 mg/ml; 4.47e-07 mol/l

Class: Poorly soluble

GI absorption: High

BBB permeant: Yes

P-gp substrate: No

CYP1A2 inhibitor: Yes

CYP2C19 inhibitor: Yes

CYP2C9 inhibitor: Yes

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -4.94 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: Yes

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 1 alert: michael_acceptor_1

Leadlikeness: No; 1 violation: XLOGP3 > 3.5

Synthetic accessibility: 3.13

3-O-Feruloylquinic acid

Formula: C₁₇H₂₀O₉

Molecular weight: 368.34 g/mol

Num. heavy atoms: 26

Num. arom. heavy atoms: 6

Fraction Csp3: 0.41

Num. rotatable bonds: 6

Num. H-bond acceptors: 9

Num. H-bond donors: 5

Molar Refractivity: 87.97

TPSA: 153.75

Log Po/w (iLOGP): 1.47

Log Po/w (XLOGP3): -0.10

Log Po/w (WLOGP): -0.45

Log Po/w (MLOGP): -0.81

Log Po/w (SILICOS-IT): -0.07

Consensus Log Po/w: 0.01:

Log S (ESOL): -1.84

Solubility: 5.38e + 00 mg/ml; 1.46e-02 mol/l

Class: Very soluble

Log S (Ali): -2.68

Solubility: 7.76e-01 mg/ml; 2.11e-03 mol/l

Class: Soluble

Log S (SILICOS-IT): -0.29

Solubility: 1.89e + 02 mg/ml; 5.13e-01 mol/l

Class: Soluble

GI absorption: Low

BBB permeant: No

P-gp substrate: No

CYP1A2 inhibitor: No

CYP2C19 inhibitor: No

CYP2C9 inhibitor: No

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -8.62 cm/s

Lipinski: Yes; 0 violation

Ghose: No; 1 violation: WLOGP < -0.4

Veber: No; 1 violation: TPSA > 140

Egan: No; 1 violation: TPSA > 131.6

Muegge: No; 1 violation: TPSA > 150

Bioavailability Score: 0.11

PAINS: 0 alert

Brenk: 1 alert: michael_acceptor_1

Leadlikeness: No; 1 violation: MW > 350

Synthetic accessibility: 4.25

Brosimacutin C

Formula: C₂₀H₂₂O₅

Molecular weight: 342.39 g/mol

Num. heavy atoms: 25

Num. arom. heavy atoms: 12

Fraction Csp3: 0.35

Num. rotatable bonds: 4

Num. H-bond acceptors: 5

Num. H-bond donors: 3

Molar Refractivity: 94.94

TPSA: 86.99

Log Po/w (iLOGP): 2.62

Log Po/w (XLOGP3): 2.75

Log Po/w (WLOGP): 3.18

Log Po/w (MLOGP): 1.63

Log Po/w (SILICOS-IT): 3.62

Consensus Log Po/w: 2.76

Log S (ESOL): -3.79

Solubility: 5.60e-02 mg/ml; 1.63e-04 mol/l

Class: Soluble

Log S (Ali): -4.23

Solubility: 2.01e-02 mg/ml; 5.87e-05 mol/l

Class: Moderately soluble

Log S (SILICOS-IT): -5.02

Solubility: 3.30e-03 mg/ml; 9.64e-06 mol/l

Class: Moderately soluble

GI absorption: High

BBB permeant: No

P-gp substrate: Yes

CYP1A2 inhibitor: No

CYP2C19 inhibitor: No

CYP2C9 inhibitor: No

CYP2D6 inhibitor: Yes

CYP3A4 inhibitor: No

Log Kp (skin permeation): -6.44 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: Yes

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 0 alert

Leadlikeness: Yes

Synthetic accessibility: 3.61

Quinic acid

Formula: C₇H₁₂O₆

Molecular weight: 192.17 g/mol

Num. heavy atoms: 13

Num. arom. heavy atoms: 0

Fraction Csp3: 0.86

Num. rotatable bonds: 1

Num. H-bond acceptors: 6

Num. H-bond donors: 5

Molar Refractivity: 40.11

TPSA: 118.22

Log Po/w (iLOGP): -0.12

Log Po/w (XLOGP3): -2.37

Log Po/w (WLOGP): -2.32

Log Po/w (MLOGP): -2.14

Log Po/w (SILICOS-IT): -1.82

Consensus Log Po/w: -1.75

Log S (ESOL): 0.53

Solubility: 6.48e + 02 mg/ml; 3.37e + 00 mol/l

Class: Highly soluble

Log S (Ali): 0.43

Solubility: 5.12e + 02 mg/ml; 2.66e + 00 mol/l

Class: Highly soluble

Log S (SILICOS-IT): 2.08

Solubility: 2.30e + 04 mg/ml; 1.20e + 02 mol/l

Class: Soluble

GI absorption: Low

BBB permeant: No

P-gp substrate: Yes

CYP1A2 inhibitor: No

CYP2C19 inhibitor: No

CYP2C9 inhibitor: No

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -9.15 cm/s

Lipinski: Yes; 0 violation

Ghose: No; 1 violation: WLOGP < -0.4

Veber: Yes

Egan: Yes

Muegge: No; 2 violations: MW < 200, XLOGP3 < -2

Bioavailability Score: 0.56

PAINS: 0 alert

Brenk: 0 alert

Leadlikeness: No; 1 violation: MW < 250

Synthetic accessibility: 3.34

Murrayazolinine

Formula: C₂₃H₂₇NO₂ Molecular weight: 349.47 g/mol

Num. heavy atoms: 26

Num. arom. heavy atoms: 13

Fraction Csp3: 0.48

Num. rotatable bonds: 1

Num. H-bond acceptors: 2

Num. H-bond donors: 2

Molar Refractivity: 107.69

TPSA: 45.25

Log Po/w (iLOGP): 3.42

Log Po/w (XLOGP3): 4.84

Log Po/w (WLOGP): 5.44

Log Po/w (MLOGP): 3.93

Log Po/w (SILICOS-IT): 5.46

Consensus Log Po/w: 4.62

Log S (ESOL): -5.36

Solubility: 1.53e-03 mg/ml; 4.37e-06 mol/l

Class: Moderately soluble

Log S (Ali): -5.52

Solubility: 1.05e-03 mg/ml; 2.99e-06 mol/l

Class: Moderately soluble

Log S (SILICOS-IT): -6.87

Solubility: 4.71e-05 mg/ml; 1.35e-07 mol/l

Class: Poorly soluble

GI absorption: High

BBB permeant: Yes

P-gp substrate: Yes

CYP1A2 inhibitor: No

CYP2C19 inhibitor: No

CYP2C9 inhibitor: No

CYP2D6 inhibitor: Yes

CYP3A4 inhibitor: No

Log Kp (skin permeation): -5.00 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: Yes

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 0 alert

Leadlikeness: No; 1 violation: XLOGP3 > 3.5

Synthetic accessibility: 4.53

Rutacultin

Formula: C₁₆H₁₈O₄

Molecular weight: 274.31 g/mol

Num. heavy atoms: 20

Num. arom. heavy atoms: 10

Fraction Csp3: 0.31

Num. rotatable bonds: 4

Num. H-bond acceptors: 4

Num. H-bond donors: 0

Molar Refractivity: 79.07

TPSA: 48.67

Log Po/w (iLOGP): 3.25

Log Po/w (XLOGP3): 3.81

Log Po/w (WLOGP): 3.27

Log Po/w (MLOGP): 2.29

Log Po/w (SILICOS-IT): 4.09

Consensus Log Po/w: 3.34

Log S (ESOL): -4.05

Solubility: 2.46e-02 mg/ml; 8.97e-05 mol/l

Class: Moderately soluble

Log S (Ali): -4.53

Solubility: 8.15e-03 mg/ml; 2.97e-05 mol/l

Class: Moderately soluble

Log S (SILICOS-IT): -5.13

Solubility: 2.01e-03 mg/ml; 7.33e-06 mol/l

Class: Moderately soluble

GI absorption: High

BBB permeant: Yes

P-gp substrate: No

CYP1A2 inhibitor: Yes

CYP2C19 inhibitor: Yes

CYP2C9 inhibitor: Yes

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -5.27 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: Yes

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 2 alerts: cumarine, isolated_alkene

Leadlikeness: No; 1 violation: XLOGP3 > 3.5

Synthetic accessibility: 3.27

Castamollissin

Formula: C₂₀H₂₀O₁₃

Molecular weight: 468.37 g/mol

Num. heavy atoms: 33

Num. arom. heavy atoms: 12

Fraction Csp3: 0.30

Num. rotatable bonds: 7

Num. H-bond acceptors: 13

Num. H-bond donors: 8

Molar Refractivity: 105.73

TPSA: 223.67 Ų

Log Po/w (iLOGP): 0.93

Log Po/w (XLOGP3): -0.87

Log Po/w (WLOGP): -0.93

Log Po/w (MLOGP): -2.37

Log Po/w (SILICOS-IT): -1.34

Consensus Log Po/w: -0.92

Log S (ESOL): -2.00

Solubility: 4.65e + 00 mg/ml; 9.93e-03 mol/l

Class: Soluble

Log S (Ali): -3.35

Solubility: 2.11e-01 mg/ml; 4.51e-04 mol/l

Class: Soluble

Log S (SILICOS-IT): 0.07

Solubility: 5.49e + 02 mg/ml; 1.17e + 00 mol/l

Class: Soluble

GI absorption: Low

BBB permeant: No

P-gp substrate: No

CYP1A2 inhibitor: No

CYP2C19 inhibitor: No

CYP2C9 inhibitor: No

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -9.77 cm/s

Lipinski: No; 2 violations: NorO > 10, NHorOH > 5

Ghose: No; 1 violation: WLOGP < -0.4

Veber: No; 1 violation: TPSA > 140

Egan: No; 1 violation: TPSA > 131.6

Muegge: No; 3 violations: TPSA > 150, H-acc > 10, H-don > 5

Bioavailability Score: 0.17

PAINS: 1 alert: catechol_A

Brenk: 2 alerts: aldehyde, catechol

Leadlikeness: No; 1 violation: MW > 350

Synthetic accessibility: 4.88

9-Acetoxyfukinanolide

Formula: C₁₇H₂₄O₄

Molecular weight: 292.37 g/mol

Num. heavy atoms: 21

Num. arom. heavy atoms: 0

Fraction Csp3: 0.76

Num. rotatable bonds: 2

Num. H-bond acceptors: 4

Num. H-bond donors: 0

Molar Refractivity: 79.07

TPSA: 52.60 Ų

Log Po/w (iLOGP): 2.48

Log Po/w (XLOGP3): 2.92

Log Po/w (WLOGP): 2.86

Log Po/w (MLOGP): 2.92

Log Po/w (SILICOS-IT): 3.18

Consensus Log Po/w: 2.87

Log S (ESOL): -3.36

Solubility: 1.28e-01 mg/ml; 4.36e-04 mol/l

Class: Soluble

Log S (Ali): -3.69

Solubility: 6.03e-02 mg/ml; 2.06e-04 mol/l

Class: Soluble

Log S (SILICOS-IT): -3.35

Solubility: 1.30e-01 mg/ml; 4.45e-04 mol/l

Class: Soluble

GI absorption: High

BBB permeant: Yes

P-gp substrate: No

CYP1A2 inhibitor: No

CYP2C19 inhibitor: No

CYP2C9 inhibitor: No

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -6.01 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: Yes

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 2 alerts: isolated_alkene, more_than_2_esters

Leadlikeness: Yes

Synthetic accessibility: 4.88

Matteucinol

Formula: C₁₈H₁₈O₅

Molecular weight: 314.33 g/mol

Num. heavy atoms: 23

Num. arom. heavy atoms: 12

Fraction Csp3: 0.28

Num. rotatable bonds: 2

Num. H-bond acceptors: 5

Num. H-bond donors: 2

Molar Refractivity: 85.97

TPSA: 75.99 Ų

Log Po/w (iLOGP): 2.95

Log Po/w (XLOGP3): 3.45

Log Po/w (WLOGP): 3.11

Log Po/w (MLOGP): 1.44

Log Po/w (SILICOS-IT): 3.58

Consensus Log Po/w: 2.91

Log S (ESOL): -4.22

Solubility: 1.91e-02 mg/ml; 6.08e-05 mol/l

Class: Moderately soluble

Log S (Ali): -4.73

Solubility: 5.89e-03 mg/ml; 1.87e-05 mol/l

Class: Moderately soluble

Log S (SILICOS-IT): -4.88

Solubility: 4.16e-03 mg/ml; 1.32e-05 mol/l

Class: Moderately soluble

GI absorption: High

BBB permeant: Yes

P-gp substrate: No

CYP1A2 inhibitor: Yes

CYP2C19 inhibitor: Yes

CYP2C9 inhibitor: Yes

CYP2D6 inhibitor: Yes

CYP3A4 inhibitor: Yes

Log Kp (skin permeation): -5.77 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: Yes

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 0 alert

Leadlikeness: Yes

Synthetic accessibility: 3.37

Kaempferol 3-p-coumarate

Formula: C₂₄H₁₆O₈

Molecular weight: 432.38 g/mol

Num. heavy atoms: 32

Num. arom. heavy atoms: 22

Fraction Csp3: 0.00

Num. rotatable bonds: 5

Num. H-bond acceptors: 8

Num. H-bond donors: 4

Molar Refractivity: 117.12

TPSA: 137.43 Ų

Log Po/w (iLOGP): 2.67

Log Po/w (XLOGP3): 4.36

Log Po/w (WLOGP): 3.79

Log Po/w (MLOGP): 1.17

Log Po/w (SILICOS-IT): 3.65

Consensus Log Po/w: 3.13

Log S (ESOL): -5.45

Solubility: 1.55e-03 mg/ml; 3.58e-06 mol/l

Class: Moderately soluble

Log S (Ali): -6.96

Solubility: 4.72e-05 mg/ml; 1.09e-07 mol/l

Class: Poorly soluble

Log S (SILICOS-IT): -6.02

Solubility: 4.16e-04 mg/ml; 9.62e-07 mol/l

Class: Poorly soluble

GI absorption: Low

BBB permeant: No

P-gp substrate: No

CYP1A2 inhibitor: No

CYP2C19 inhibitor: No

CYP2C9 inhibitor: Yes

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -5.84 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: No; 1 violation: TPSA > 131.6

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 1 alert: michael_acceptor_1

Leadlikeness: No; 2 violations: MW > 350, XLOGP3 > 3.5

Synthetic accessibility: 3.79

Isocordoin

Formula: C₂₀H₂₀O₃

Molecular weight: 308.37 g/mol

Num. heavy atoms: 23

Num. arom. heavy atoms: 12

Fraction Csp3: 0.15

Num. rotatable bonds: 5

Num. H-bond acceptors: 3

Num. H-bond donors: 2

Molar Refractivity: 94.01

TPSA: 57.53 Ų²

Log Po/w (iLOGP): 3.39

Log Po/w (XLOGP3): 5.46

Log Po/w (WLOGP): 4.39

Log Po/w (MLOGP): 3.28

Log Po/w (SILICOS-IT): 4.70

Consensus Log Po/w: 4.24

Log S (ESOL): -5.25

Solubility: 1.74e-03 mg/ml; 5.65e-06 mol/l

Class: Moderately soluble

Log S (Ali): -6.43

Solubility: 1.16e-04 mg/ml; 3.76e-07 mol/l

Class: Poorly soluble

Log S (SILICOS-IT): -5.06

Solubility: 2.70e-03 mg/ml; 8.77e-06 mol/l

Class: Moderately soluble

GI absorption: High

BBB permeant: Yes

P-gp substrate: No

CYP1A2 inhibitor: Yes

CYP2C19 inhibitor: Yes

CYP2C9 inhibitor: Yes

CYP2D6 inhibitor: No

CYP3A4 inhibitor: Yes

Log Kp (skin permeation): -4.30 cm/s

Lipinski: Yes; 0 violation

Ghose: Yes

Veber: Yes

Egan: Yes

Muegge: No; 1 violation: XLOGP3 > 5

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 2 alerts: isolated_alkene, michael_acceptor_1

Leadlikeness: No; 1 violation: XLOGP3 > 3.5

Synthetic accessibility: 2.99

Methylsyringin

Formula: C₁₈H₂₆O₉

Molecular weight: 386.39 g/mol

Num. heavy atoms: 27

Num. arom. heavy atoms: 6

Fraction Csp3: 0.56

Num. rotatable bonds: 8

Num. H-bond acceptors: 9

Num. H-bond donors: 4

Molar Refractivity: 94.36

TPSA: 127.07 Ų

Log Po/w (iLOGP): 2.46

Log Po/w (XLOGP3): -0.77

Log Po/w (WLOGP): -0.57

Log Po/w (MLOGP): -1.35

Log Po/w (SILICOS-IT): 0.42

Consensus Log Po/w: 0.04

Log S (ESOL): -1.39

Solubility: 1.59e + 01 mg/ml; 4.10e-02 mol/l

Class: Very soluble

Log S (Ali): -1.42

Solubility: 1.47e + 01 mg/ml; 3.80e-02 mol/l

Class: Very soluble

Log S (SILICOS-IT): -1.03

Solubility: 3.61e + 01 mg/ml; 9.33e-02 mol/l

Class: Soluble

GI absorption: High

BBB permeant: No

P-gp substrate: Yes

CYP1A2 inhibitor: No

CYP2C19 inhibitor: No

CYP2C9 inhibitor: No

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -9.20 cm/s

Lipinski: Yes; 0 violation

Ghose: No; 1 violation: WLOGP < -0.4

Veber: Yes

Egan: Yes

Muegge: Yes

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 0 alert

Leadlikeness: No; 2 violations: MW > 350, Rotors > 7

Synthetic accessibility: 4.88

Kanzonol E

Formula: C₂₅H₂₄O₄

Molecular weight: 388.46 g/mol

Num. heavy atoms: 29

Num. arom. heavy atoms: 16

Fraction Csp3: 0.24

Num. rotatable bonds: 3

Num. H-bond acceptors: 4

Num. H-bond donors: 1

Molar Refractivity: 117.78

TPSA: 59.67 Ų

Log Po/w (iLOGP): 4.24

Log Po/w (XLOGP3): 5.67

Log Po/w (WLOGP): 5.75

Log Po/w (MLOGP): 3.20

Log Po/w (SILICOS-IT): 6.14

Consensus Log Po/w: 5.00

Log S (ESOL): -6.03

Solubility: 3.62e-04 mg/ml; 9.32e-07 mol/l

Class: Poorly soluble

Log S (Ali): -6.69

Solubility: 7.97e-05 mg/ml; 2.05e-07 mol/l

Class: Poorly soluble

Log S (SILICOS-IT): -7.62

Solubility: 9.34e-06 mg/ml; 2.40e-08 mol/l

Class: Poorly soluble

GI absorption: High

BBB permeant: No

P-gp substrate: No

CYP1A2 inhibitor: No

CYP2C19 inhibitor: Yes

CYP2C9 inhibitor: Yes

CYP2D6 inhibitor: No

CYP3A4 inhibitor: No

Log Kp (skin permeation): -4.64 cm/s

Lipinski: Yes; 0 violation

Ghose: No; 1 violation: WLOGP > 5.6

Veber: Yes

Egan: Yes

Muegge: No; 1 violation: XLOGP3 > 5

Bioavailability Score: 0.55

PAINS: 0 alert

Brenk: 1 alert: isolated_alkene

Leadlikeness: No; 2 violations: MW > 350, XLOGP3 > 3.5

Synthetic accessibility: 4.14