Oxiranecarboxylic acid, 3-methyl-3-(2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethenyl)-, methyl ester Raspberry Prune Fruity 67905-40-2 67905-40-2 Fruity Prune Raspberry Common Name : Oxiranecarboxylic acid, 3-methyl-3-(2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethenyl)-, methyl ester IUPAC Name : methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate Molecular Formula : C16H24O3 SMILES : CC1=CCCC(C1C=CC2(C(O2)C(=O)OC)C)(C)C Inchi : 1S/C16H24O3/c1-11-7-6-9-15(2,3)12(11)8-10-16(4)13(19-16)14(17)18-5/h7-8,10,12-13H,6,9H2,1-5H3/b10-8+ Inchi Key : WOCOGWMEEYJGLH-CSKARUKUSA-N Cas No : 67905-40-2
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 264.36 Mass (g/mol) 264.173 Molar Refractivity 76.00 Net Charge HBD HBA 3 Rt Bonds 4 Rings 2 TPSA 38.83 Hetero Atoms 3 Heavy Atoms 19 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 120.00 @ 1.00 mm Hg Vapor Pressure (mmHg@25.00 °C) 0.000309 Vapor Density (Air =1) >1 Fraction Csp3 0.69 LogP 3.256 iLOGP 3.30 XLOGP3 3.10 WLOGP 3.26 MLOGP 2.72 ESOL Log S -3.17 ESOL Solubility (mg/ml) 0.18 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -3.58 Ali Solubility (mg/ml) 0.07 Ali Solubility (mol/l) 0 Ali Class Soluble Silicos-IT LogSw -2.82 Silicos-IT Solubility (mg/ml) 0.4 Silicos-IT Solubility (mol/l) 0 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -5.71 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.063 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 1 CYP2C9 Inhibitor 1 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.916 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 0 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 1 Estrogen Receptor Binding 0 Glucocorticoid Receptor Binding 0 Thyroid Receptor Binding 1 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0