Phytochemical Database for Neurological Disease

Phytochemical Name : Himgaline

Pubchem CID : 163285943

Molecular formula: C20H31NO2

Molecular weight : 317.500

Canonical SMILES : CC1CCC2C3N1C45C2(CC(C3)C4C6CCCCC6C(C5)O)O

Synonymes : Himgaline

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H31NO2

Molecular weight (g/mol) : 317.500

Num. heavy atoms : 23

Num. arom. heavy atoms : 0

Fraction Csp3 : 1.000

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 94.780

Plasma TPSA : 43.700

Lipophilicity

Log P_o/w (iLOGP) : 3.080

Log P_o/w (XLOGP3) : 2.930

Log P_o/w (WLOGP) : 2.170

Log P_o/w (MLOGP) : 3.190

Log P_o/w (SILICOS-IT) : 1.690

Consensus Log P_o/w : 2.610

Water Solubility

Log S (ESOL) : -3.650

Solubility : 7.04E-02 mg/ml; 2.22E-04 mol/l

Class : Soluble

Log S (Ali) : -3.510

Solubility : 9.83E-02 mg/ml; 3.09E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.830

Solubility : 4.74E+00 mg/ml; 1.49E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.022

BBB permeant : 0.233

P-gp substrate : Yes

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.377

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Quinolizidines

Parent Level 1 : Quinolizidines