PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 4-Methylphenanthrene
PCNDIDOT0882
Pubchem CID : 13256
Molecular formula: C15H12

Molecular weight : 192.250

Canonical SMILES : CC1=C2C(=CC=C1)C=CC3=CC=CC=C32

Synonymes : 4-METHYLPHENANTHRENE|832-64-4|Phenanthrene, 4-methyl-|METHYLPHENANTHRENE|Phenanthrene, methyl-|UNII-4931P56DVP|4931P56DVP|EINECS 212-621-6|NSC 21046|NSC-21046|31711-53-2|NSC21046|4-methyl-phenanthrene|DTXSID7073933|AKOS024329379|FT-0692553|Q27259217

Structure
3D structure 2D structure
13256
SDF ↓   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 Po/w (iLOGP) : 2.500
Log Po/w (XLOGP3) : 5.080
Log Po/w (WLOGP) : 4.300
Log Po/w (MLOGP) : 5.420
Log Po/w (SILICOS-IT) : 4.560
Consensus Log Po/w : 4.370

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) : 97.576
BBB permeant : 0.583
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) : -2.437

Druglikeness

Lipinski : 1
Ghose : 0
Veber : 0
Egan : 0
Muegge : 3
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Phenanthrenes and derivatives
Subclass :
Parent Level 1 : Phenanthrenes and derivatives