2-Methylpentyl 2-methylpentanoate Sweet Pear Oily Natural Jasmine Fruity Floral Clean 90397-38-9 90397-38-9 Clean Floral Fruity Jasmine Natural Oily Pear Sweet Common Name : 2-Methylpentyl 2-methylpentanoate IUPAC Name : 2-methylpentyl 2-methylpentanoate Molecular Formula : C12H24O2 SMILES : CCCC(C)COC(=O)C(C)CCC Inchi : 1S/C12H24O2/c1-5-7-10(3)9-14-12(13)11(4)8-6-2/h10-11H,5-9H2,1-4H3 Inchi Key : UMFWRNLJDQMTFR-UHFFFAOYSA-N Cas No : 90397-38-9
Name Value Lipinski Violations 0 Ghose Violations 0 Veber Violations 0 Egan Violations 0 Muegge Violations 0
Name Value Molecular Weight (g/mol) 200.32 Mass (g/mol) 200.178 Molar Refractivity 61.08 Net Charge HBD HBA 2 Rt Bonds 8 Rings TPSA 26.30 Hetero Atoms 2 Heavy Atoms 14 Aromatic Heavy Atoms 0 Melting Point (°C) Boiling Point (°C@760.00mm Hg) 113.00 Vapor Pressure (mmHg@25.00 °C) 0.104 Vapor Density (Air =1) Fraction Csp3 0.92 LogP 3.402 iLOGP 3.35 XLOGP3 4.29 WLOGP 3.40 MLOGP 3.15 ESOL Log S -3.26 ESOL Solubility (mg/ml) 0.111 ESOL Solubility (mol/l) 0.001 ESOL Class: esol_class Soluble Ali Log S -4.56 Ali Solubility (mg/ml) 0.01 Ali Solubility (mol/l) 0 Ali Class Moderately soluble Silicos-IT LogSw -3.24 Silicos-IT Solubility (mg/ml) 0.11 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) -4.48 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 1.05 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.101 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