PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Venoterpine
PCNDIDV0015
Pubchem CID : 5315179
Molecular formula: C9H11NO

Molecular weight : 149.190

Canonical SMILES : CC1C(CC2=C1C=NC=C2)O

Synonymes : Venoterpine|7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-6-ol|17948-42-4|Gentialutine|Isogentialutine|Alkaloid RW47|CHEBI:172412|7-methyl-5H,6H,7H-cyclopenta[c]pyridin-6-ol

Structure
3D structure 2D structure
5315179
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C9H11NO
Molecular weight (g/mol) : 149.190
Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.440
Num. rotatable bonds : 0
Num. H-bond acceptors : 2
Num. H-bond donors : 1
Molar Refractivity : 42.830
Plasma TPSA : 33.120

Lipophilicity

Log Po/w (iLOGP) : 1.530
Log Po/w (XLOGP3) : 0.860
Log Po/w (WLOGP) : 1.100
Log Po/w (MLOGP) : 0.870
Log Po/w (SILICOS-IT) : 1.710
Consensus Log Po/w : 1.220

Water Solubility

Log S (ESOL) : -1.710
Solubility : 2.91E+00 mg/ml; 1.95E-02 mol/l
Class : Very soluble
Log S (Ali) : -1.140
Solubility : 1.08E+01 mg/ml; 7.26E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.190
Solubility : 9.72E-01 mg/ml; 6.52E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.980
BBB permeant : -0.209
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) : -2.716

Druglikeness

Lipinski : 0
Ghose : 1
Veber : 0
Egan : 0
Muegge : 1
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Pyridines and derivatives
Subclass :
Parent Level 1 : Pyridines and derivatives