Phytochemical Database for Neurological Disease

Phytochemical Name : Bianfugecine

Pubchem CID : 126021

Molecular formula: C18H13NO3

Molecular weight : 291.300

Canonical SMILES : COC1=CC2=C(C=C1)C3=NC=CC4=CC(=CC(=C43)C2=O)OC

Synonymes : Bianfugecine|5,9-Dimethoxy-7H-dibenzo(de,h)quinoline-7-one|96681-50-4|DTXSID80242385|7H-Dibenzo(de,h)quinolin-7-one, 5,9-dimethoxy-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H13NO3

Molecular weight (g/mol) : 291.300

Num. heavy atoms : 22

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.110

Num. rotatable bonds : 2

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 83.600

Plasma TPSA : 48.420

Lipophilicity

Log P_o/w (iLOGP) : 2.770

Log P_o/w (XLOGP3) : 3.220

Log P_o/w (WLOGP) : 3.460

Log P_o/w (MLOGP) : 1.540

Log P_o/w (SILICOS-IT) : 4.140

Consensus Log P_o/w : 3.030

Water Solubility

Log S (ESOL) : -4.080

Solubility : 2.42E-02 mg/ml; 8.30E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -3.910

Solubility : 3.59E-02 mg/ml; 1.23E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -6.630

Solubility : 6.88E-05 mg/ml; 2.36E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.921

BBB permeant : 0.043

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) : -2.615

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Isoaporphines

Subclass : Oxoisoaporphines

Parent Level 1 : Oxoisoaporphines