2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2E)- Vegetable Radish Mushroom Herbal Fruity Earthy/ Musty Earthy Cortex Banana 67883-79-8 67883-79-8 Banana Cortex Earthy Earthy/ Musty Fruity Herbal Mushroom Radish Vegetable Common Name : 2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2E)- IUPAC Name : [(E)-hex-3-enyl] (Z)-2-methylbut-2-enoate Molecular Formula : C11H18O2 SMILES : CCC=CCCOC(=O)C(=CC)C Inchi : 1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6+,10-5- Inchi Key : JNWQKXUWZWKUAY-BAGHCZIJSA-N Cas No : 67883-79-8
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 182.26 Mass (g/mol) 182.131 Molar Refractivity 55.33 Net Charge HBD HBA 2 Rt Bonds 6 Rings TPSA 26.30 Hetero Atoms 2 Heavy Atoms 13 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 140.00 @ 30.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.0306 Vapor Density (Air =1) >1 Fraction Csp3 0.55 LogP 2.852 iLOGP 3.20 XLOGP3 3.08 WLOGP 2.85 MLOGP 2.67 ESOL Log S -2.51 ESOL Solubility (mg/ml) 0.558 ESOL Solubility (mol/l) 0.003 ESOL Class: esol_class Soluble Ali Log S -3.30 Ali Solubility (mg/ml) 0.09 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.12 Silicos-IT Solubility (mg/ml) 1.37 Silicos-IT Solubility (mol/l) 0.01 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.22 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.968 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.754 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