Phytochemical Database for Neurological Disease

Phytochemical Name : Corynoloxine

Pubchem CID : 101324793

Molecular formula: C21H19NO5

Molecular weight : 365.400

Canonical SMILES : CC12C3CC4=CC5=C(C=C4C1N(C(O3)C6=C2C=CC7=C6OCO7)C)OCO5

Synonymes : Corynoloxine|31470-65-2

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C21H19NO5

Molecular weight (g/mol) : 365.400

Num. heavy atoms : 27

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.430

Num. rotatable bonds : 0

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 98.620

Plasma TPSA : 49.390

Lipophilicity

Log P_o/w (iLOGP) : 3.430

Log P_o/w (XLOGP3) : 3.140

Log P_o/w (WLOGP) : 2.010

Log P_o/w (MLOGP) : 2.870

Log P_o/w (SILICOS-IT) : 3.050

Consensus Log P_o/w : 2.900

Water Solubility

Log S (ESOL) : -4.410

Solubility : 1.41E-02 mg/ml; 3.87E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -3.850

Solubility : 5.20E-02 mg/ml; 1.42E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.890

Solubility : 4.69E-03 mg/ml; 1.28E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.341

BBB permeant : -0.110

P-gp substrate : No

Metabolism CYP2D6 substrate : Yes

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.050

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Benzophenanthridine alkaloids

Subclass : Hexahydrobenzophenanthridine alkaloids

Parent Level 1 : Hexahydrobenzophenanthridine alkaloids