3-Cyclohexene-1-carbonitrile, 3,5-dimethyl- Tonka Tobacco 66848-40-6 66848-40-6 Tobacco Tonka Common Name :3-Cyclohexene-1-carbonitrile, 3,5-dimethyl- IUPAC Name :3,5-dimethylcyclohex-3-ene-1-carbonitrile Molecular Formula :C9H13N SMILES :CC1CC(CC(=C1)C)C#N Inchi :1S/C9H13N/c1-7-3-8(2)5-9(4-7)6-10/h3,7,9H,4-5H2,1-2H3 Inchi Key :PHYAMLKALRTMOP-UHFFFAOYSA-N Cas No :66848-40-6
Name Value Lipinski Violations 0 Ghose Violations 1 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 135.21 Mass (g/mol) 135.105 Molar Refractivity 42.54 Net Charge HBD HBA 1 Rt Bonds 0 Rings 1 TPSA 23.79 Hetero Atoms 1 Heavy Atoms 10 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 221.00 to 223.00 Vapor Pressure (mmHg@25.00 °C) 0.097 Vapor Density (Air =1) Fraction Csp3 0.67 LogP 2.502 iLOGP 2.09 XLOGP3 1.71 WLOGP 2.50 MLOGP 1.89 ESOL Log S -1.76 ESOL Solubility (mg/ml) 2.37 ESOL Solubility (mol/l) 0.018 ESOL Class: esol_class Very soluble Ali Log S -1.83 Ali Solubility (mg/ml) 2.02 Ali Solubility (mol/l) 0.02 Ali Class Very soluble Silicos-IT LogSw -1.67 Silicos-IT Solubility (mg/ml) 2.92 Silicos-IT Solubility (mol/l) 0.02 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.91 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.515 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.889 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 0 Glucocorticoid Receptor Binding 0 Thyroid Receptor Binding 0 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
