Phytochemical Database for Neurological Disease

Phytochemical Name : 5-Ethenyl-1-methylphenanthrene-2,7-diol

Pubchem CID : 5316810

Molecular formula: C17H14O2

Molecular weight : 250.290

Canonical SMILES : CC1=C(C=CC2=C1C=CC3=CC(=CC(=C32)C=C)O)O

Synonymes : Dehydroeffusol|Dehydro Effusol|137319-34-7|5-ethenyl-1-methylphenanthrene-2,7-diol|CHEMBL4758989|SCHEMBL23597741|DTXSID30415709|HY-N5058|AKOS037515243|MS-23541|CS-0032228|FT-0665610

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H14O2

Molecular weight (g/mol) : 250.290

Num. heavy atoms : 19

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.060

Num. rotatable bonds : 1

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 80.560

Plasma TPSA : 40.460

Lipophilicity

Log P_o/w (iLOGP) : 2.260

Log P_o/w (XLOGP3) : 4.850

Log P_o/w (WLOGP) : 4.250

Log P_o/w (MLOGP) : 3.460

Log P_o/w (SILICOS-IT) : 4.370

Consensus Log P_o/w : 3.840

Water Solubility

Log S (ESOL) : -4.930

Solubility : 2.96E-03 mg/ml; 1.18E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.430

Solubility : 9.22E-04 mg/ml; 3.68E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.440

Solubility : 9.15E-04 mg/ml; 3.66E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.104

BBB permeant : 0.149

P-gp substrate : No

Metabolism CYP2D6 substrate : Yes

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.739

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Phenanthrols

Parent Level 1 : Phenanthrols