Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Methoxy-9,10-dihydrophenanthrene-4,5-diol

Pubchem CID : 11506999

Molecular formula: C15H14O3

Molecular weight : 242.270

Canonical SMILES : COC1=CC2=C(C(=C1)O)C3=C(CC2)C=CC=C3O

Synonymes : Pyruvate Carboxylase-IN-1|2-methoxy-9,10-dihydrophenanthrene-4,5-diol|CHEMBL254186|HY-142684|CS-0372747

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H14O3

Molecular weight (g/mol) : 242.270

Num. heavy atoms : 18

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.200

Num. rotatable bonds : 1

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 70.230

Plasma TPSA : 49.690

Lipophilicity

Log P_o/w (iLOGP) : 2.620

Log P_o/w (XLOGP3) : 3.100

Log P_o/w (WLOGP) : 2.870

Log P_o/w (MLOGP) : 2.200

Log P_o/w (SILICOS-IT) : 3.210

Consensus Log P_o/w : 2.800

Water Solubility

Log S (ESOL) : -3.720

Solubility : 4.59E-02 mg/ml; 1.89E-04 mol/l

Class : Soluble

Log S (Ali) : -3.810

Solubility : 3.74E-02 mg/ml; 1.54E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.450

Solubility : 8.60E-03 mg/ml; 3.55E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.534

BBB permeant : 0.010

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.754

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Hydrophenanthrenes

Parent Level 1 : Hydrophenanthrenes