3-Methyl-2-butenyl 2-methylcrotonate Ylang Jasmine Fruity Floral 83783-86-2 83783-86-2 Floral Fruity Jasmine Ylang Common Name :3-Methyl-2-butenyl 2-methylcrotonate IUPAC Name :3-methylbut-2-enyl (E)-2-methylbut-2-enoate Molecular Formula :C10H16O2 SMILES :CC=C(C)C(=O)OCC=C(C)C Inchi :1S/C10H16O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5-6H,7H2,1-4H3/b9-5+ Inchi Key :WTDWXMWAIMIKSI-WEVVVXLNSA-N Cas No :83783-86-2
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 168.23 Mass (g/mol) 168.115 Molar Refractivity 50.52 Net Charge HBD HBA 2 Rt Bonds 4 Rings TPSA 26.30 Hetero Atoms 2 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 218.21 Vapor Pressure (mmHg@25.00 °C) 0.127 Vapor Density (Air =1) Fraction Csp3 0.50 LogP 2.462 iLOGP 2.93 XLOGP3 2.81 WLOGP 2.46 MLOGP 2.38 ESOL Log S -2.39 ESOL Solubility (mg/ml) 0.686 ESOL Solubility (mol/l) 0.004 ESOL Class: esol_class Soluble Ali Log S -3.02 Ali Solubility (mg/ml) 0.16 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -1.70 Silicos-IT Solubility (mg/ml) 3.39 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) -5.33 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.728 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 1 Acute Oral Toxicity 1.408 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
