Phytochemical Database for Neurological Disease

Phytochemical Name : Flavanthrinin

Pubchem CID : 14777892

Molecular formula: C15H12O3

Molecular weight : 240.250

Canonical SMILES : COC1=C2C(=CC(=C1)O)C=CC3=C2C=CC(=C3)O

Synonymes : flavanthrinin|130827-45-1|4-methoxyphenanthrene-2,7-diol|CHEMBL447210|2,7-dihydroxy-4-methoxyphenanthrene|AKOS040762938

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H12O3

Molecular weight (g/mol) : 240.250

Num. heavy atoms : 18

Num. arom. heavy atoms : 14

Fraction Csp3 : 0.070

Num. rotatable bonds : 1

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 71.990

Plasma TPSA : 49.690

Lipophilicity

Log P_o/w (iLOGP) : 1.960

Log P_o/w (XLOGP3) : 3.680

Log P_o/w (WLOGP) : 3.410

Log P_o/w (MLOGP) : 2.440

Log P_o/w (SILICOS-IT) : 3.040

Consensus Log P_o/w : 2.910

Water Solubility

Log S (ESOL) : -4.160

Solubility : 1.67E-02 mg/ml; 6.96E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.410

Solubility : 9.27E-03 mg/ml; 3.86E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.730

Solubility : 4.44E-03 mg/ml; 1.85E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.766

BBB permeant : 0.117

P-gp substrate : No

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) : -2.737

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenanthrenes and derivatives

Subclass : Phenanthrols

Parent Level 1 : Phenanthrols