Phytochemical Database for Neurological Disease

Phytochemical Name : Tetrahydrocorysamine

Pubchem CID : 14315597

Molecular formula: C20H19NO4

Molecular weight : 337.400

Canonical SMILES : CC1C2C3=CC4=C(C=C3CCN2CC5=C1C=CC6=C5OCO6)OCO4

Synonymes : Tetrahydrocorysamine|SCHEMBL2742503

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H19NO4

Molecular weight (g/mol) : 337.400

Num. heavy atoms : 25

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.400

Num. rotatable bonds : 0

Num. H-bond acceptors : 5

Num. H-bond donors : 0

Molar Refractivity : 94.960

Plasma TPSA : 40.160

Lipophilicity

Log P_o/w (iLOGP) : 3.410

Log P_o/w (XLOGP3) : 3.310

Log P_o/w (WLOGP) : 2.500

Log P_o/w (MLOGP) : 2.790

Log P_o/w (SILICOS-IT) : 3.390

Consensus Log P_o/w : 3.080

Water Solubility

Log S (ESOL) : -4.370

Solubility : 1.43E-02 mg/ml; 4.24E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -3.830

Solubility : 5.00E-02 mg/ml; 1.48E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -5.030

Solubility : 3.13E-03 mg/ml; 9.27E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.364

BBB permeant : 0.696

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : Yes

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.915

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Protoberberine alkaloids and derivatives

Parent Level 1 : Protoberberine alkaloids and derivatives