Phytochemical Database for Neurological Disease

Phytochemical Name : 9,10-Dihydrophenanthrene

Pubchem CID : 13058

Molecular formula: C14H12

Molecular weight : 180.240

Canonical SMILES : C1CC2=CC=CC=C2C3=CC=CC=C31

Synonymes : 9,10-DIHYDROPHENANTHRENE|776-35-2|Phenanthrene, 9,10-dihydro-|9,10-dihydro-phenanthrene|UNII-BRM9TU2F34|BRM9TU2F34|EINECS 212-278-2|NSC 60018|NSC-60018|NSC60018|CHEMBL2407181|DTXSID20228264|9,10-Dihydrophenanthrene, 94%|MFCD00001164|AKOS004904703|SB66447|AM20041165|D0554|FT-0600670|D89679|A839150|W-203782|Q27274840

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H12

Molecular weight (g/mol) : 180.240

Num. heavy atoms : 14

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.140

Num. rotatable bonds : 0

Num. H-bond acceptors : 0

Num. H-bond donors : 0

Molar Refractivity : 59.700

Plasma TPSA : 0.000

Lipophilicity

Log P_o/w (iLOGP) : 2.450

Log P_o/w (XLOGP3) : 4.520

Log P_o/w (WLOGP) : 3.450

Log P_o/w (MLOGP) : 4.930

Log P_o/w (SILICOS-IT) : 4.270

Consensus Log P_o/w : 3.930

Water Solubility

Log S (ESOL) : -4.440

Solubility : 6.55E-03 mg/ml; 3.64E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.240

Solubility : 1.03E-02 mg/ml; 5.73E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.460

Solubility : 6.21E-04 mg/ml; 3.44E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.121

BBB permeant : 0.581

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) : -2.138

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Hydrophenanthrenes

Parent Level 1 : Hydrophenanthrenes