Phytochemical Database for Neurological Disease

Phytochemical Name : 1,7-Dimethyl-9,10-dihydrophenanthrene-2,6-diol

Pubchem CID : 5323705

Molecular formula: C16H16O2

Molecular weight : 240.300

Canonical SMILES : CC1=CC2=C(C=C1O)C3=C(CC2)C(=C(C=C3)O)C

Synonymes : 1,7-dimethyl-9,10-dihydrophenanthrene-2,6-diol|54278-83-0|Micandrol B|DTXSID70415824

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H16O2

Molecular weight (g/mol) : 240.300

Num. heavy atoms : 18

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.250

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 2

Molar Refractivity : 73.670

Plasma TPSA : 40.460

Lipophilicity

Log P_o/w (iLOGP) : 2.320

Log P_o/w (XLOGP3) : 3.860

Log P_o/w (WLOGP) : 3.480

Log P_o/w (MLOGP) : 3.060

Log P_o/w (SILICOS-IT) : 4.180

Consensus Log P_o/w : 3.380

Water Solubility

Log S (ESOL) : -4.250

Solubility : 1.34E-02 mg/ml; 5.56E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.410

Solubility : 9.43E-03 mg/ml; 3.92E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.100

Solubility : 1.93E-03 mg/ml; 8.02E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.521

BBB permeant : 0.140

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) : -2.753

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Hydrophenanthrenes

Parent Level 1 : Hydrophenanthrenes