Phytochemical Database for Neurological Disease

Phytochemical Name : Gentianaine

Pubchem CID : 135438604

Molecular formula: C6H7NO3

Molecular weight : 141.120

Canonical SMILES : C1COC(=O)C(=C1O)C=N

Synonymes : Gentianaine|22108-77-6|STK092746|AKOS005395139|2H-Pyran-2,4(3H)-dione, 3-(aminomethylene)dihydro-|58213-76-6|AC1NQYN7|3-(aminomethylidene)oxane-2,4-dione|CHEBI:5315|DTXSID80944751|MolPort-002-944-725|C09960|(3E)-3-(aminomethylene)tetrahydropyran-2,4-dione|Q27106714|(3E)-3-(aminomethylidene)dihydro-2H-pyran-2,4(3H)-dione

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C6H7NO3

Molecular weight (g/mol) : 141.120

Num. heavy atoms : 10

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.330

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 34.820

Plasma TPSA : 70.380

Lipophilicity

Log P_o/w (iLOGP) : 0.540

Log P_o/w (XLOGP3) : -0.190

Log P_o/w (WLOGP) : 0.400

Log P_o/w (MLOGP) : -1.050

Log P_o/w (SILICOS-IT) : 0.850

Consensus Log P_o/w : 0.110

Water Solubility

Log S (ESOL) : -0.530

Solubility : 4.17E+01 mg/ml; 2.96E-01 mol/l

Class : Very soluble

Log S (Ali) : -0.830

Solubility : 2.08E+01 mg/ml; 1.47E-01 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -0.360

Solubility : 6.16E+01 mg/ml; 4.37E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 80.829

BBB permeant : 0.067

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.779

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Pyrans

Subclass : Pyranones and derivatives

Parent Level 1 : Dihydropyranones