Phytochemical Database for Neurological Disease

Phytochemical Name : 9(10H)-Phenanthrenone

Pubchem CID : 12314136

Molecular formula: C14H10O

Molecular weight : 194.230

Canonical SMILES : C1C2=CC=CC=C2C3=CC=CC=C3C1=O

Synonymes : 9(10H)-Phenanthrenone|phenanthrone|484-16-2|Phenanthren-9(10H)-one|SCHEMBL976344|SCHEMBL4355681|DTXSID00487433

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H10O

Molecular weight (g/mol) : 194.230

Num. heavy atoms : 15

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.070

Num. rotatable bonds : 0

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 60.120

Plasma TPSA : 17.070

Lipophilicity

Log P_o/w (iLOGP) : 2.170

Log P_o/w (XLOGP3) : 3.000

Log P_o/w (WLOGP) : 3.090

Log P_o/w (MLOGP) : 2.870

Log P_o/w (SILICOS-IT) : 3.910

Consensus Log P_o/w : 3.010

Water Solubility

Log S (ESOL) : -3.530

Solubility : 5.78E-02 mg/ml; 2.98E-04 mol/l

Class : Soluble

Log S (Ali) : -3.020

Solubility : 1.84E-01 mg/ml; 9.49E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.360

Solubility : 8.54E-04 mg/ml; 4.40E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.520

BBB permeant : 0.455

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : Yes

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.027

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Hydrophenanthrenes

Parent Level 1 : Hydrophenanthrenes