Phytochemical Database for Neurological Disease

Phytochemical Name : 9-Methylphenanthrene

Pubchem CID : 13438

Molecular formula: C15H12

Molecular weight : 192.250

Canonical SMILES : CC1=CC2=CC=CC=C2C3=CC=CC=C13

Synonymes : 9-METHYLPHENANTHRENE|883-20-5|Phenanthrene, 9-methyl-|9-methyl-phenanthrene|BRN 1862055|EINECS 212-930-6|UNII-W7L11K6S3B|W7L11K6S3B|4-05-00-02315 (Beilstein Handbook Reference)|DTXSID4061258|MFCD00092279|STK365508|AKOS005442911|AS-48183|LS-102678|CS-0242688|FT-0633075|EN300-253907|F19664|A854620|Q27292440

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H12

Molecular weight (g/mol) : 192.250

Num. heavy atoms : 15

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.070

Num. rotatable bonds : 0

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 66.420

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 2.550

Log P_o/w (XLOGP3) : 5.080

Log P_o/w (WLOGP) : 4.300

Log P_o/w (MLOGP) : 5.420

Log P_o/w (SILICOS-IT) : 4.560

Consensus Log P_o/w : 4.380

Water Solubility

Log S (ESOL) : -4.920

Solubility : 2.30E-03 mg/ml; 1.19E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.820

Solubility : 2.89E-03 mg/ml; 1.50E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.140

Solubility : 1.40E-04 mg/ml; 7.28E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.756

BBB permeant : 0.586

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.444

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Parent Level 1 : Phenanthrenes and derivatives