Phytochemical Database for Neurological Disease

Phytochemical Name : Menisporphine

Pubchem CID : 150032

Molecular formula: C19H15NO4

Molecular weight : 321.300

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

Synonymes : Menisporphine|83287-02-9|CCRIS 3818|BRN 5111080|7H-Dibenzo(de,h)quinolin-7-one, 5,6,9-trimethoxy-|5,10,11-trimethoxy-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-8-one|DTXSID20232245|HY-N11032|AKOS040734278|LS-61247|CS-0638263

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H15NO4

Molecular weight (g/mol) : 321.300

Num. heavy atoms : 24

Num. arom. heavy atoms : 16

Fraction Csp3 : 0.160

Num. rotatable bonds : 3

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 90.090

Plasma TPSA : 57.650

Lipophilicity

Log P_o/w (iLOGP) : 2.850

Log P_o/w (XLOGP3) : 3.190

Log P_o/w (WLOGP) : 3.470

Log P_o/w (MLOGP) : 1.210

Log P_o/w (SILICOS-IT) : 4.180

Consensus Log P_o/w : 2.980

Water Solubility

Log S (ESOL) : -4.140

Solubility : 2.34E-02 mg/ml; 7.29E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.070

Solubility : 2.72E-02 mg/ml; 8.47E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -6.740

Solubility : 5.85E-05 mg/ml; 1.82E-07 mol/l

Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.444

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) : -2.651

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Isoaporphines

Subclass : Oxoisoaporphines

Parent Level 1 : Oxoisoaporphines