Phytochemical Database for Neurological Disease

Phytochemical Name : Sophoradochromene

Pubchem CID : 5321394

Molecular formula: C30H34O4

Molecular weight : 458.600

Canonical SMILES : CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C=CC(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C

Synonymes : Sophoradochromene|LMPK12120081|23057-58-1

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C30H34O4

Molecular weight (g/mol) : 458.600

Num. heavy atoms : 34

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.300

Num. rotatable bonds : 7

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 141.860

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 5.230

Log P_o/w (XLOGP3) : 8.310

Log P_o/w (WLOGP) : 6.980

Log P_o/w (MLOGP) : 4.230

Log P_o/w (SILICOS-IT) : 7.580

Consensus Log P_o/w : 6.470

Water Solubility

Log S (ESOL) : -7.720

Solubility : 8.78E-06 mg/ml; 1.92E-08 mol/l

Class : Poorly soluble

Log S (Ali) : -9.580

Solubility : 1.22E-07 mg/ml; 2.65E-10 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -7.070

Solubility : 3.88E-05 mg/ml; 8.45E-08 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 88.742

BBB permeant : -0.479

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.775

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Linear 1,3-diarylpropanoids

Subclass : Chalcones and dihydrochalcones

Parent Level 1 : 3-prenylated chalcones