Sodium 4-methyl-2-oxovalerate Fruity Buttery 4502-00-5 4502-00-5 Buttery Fruity Common Name :Sodium 4-methyl-2-oxovalerate IUPAC Name :sodium;4-methyl-2-oxopentanoate Molecular Formula :C6H12O6 SMILES :CC(C)CC(=O)C(=O)[O-].[Na+] Inchi :1S/C6H10O3.Na/c1-4(2)3-5(7)6(8)9;/h4H,3H2,1-2H3,(H,8,9);/q;+1/p-1 Inchi Key :IXFAZKRLPPMQEO-UHFFFAOYSA-M Cas No :4502-00-5
Name Value Lipinski Violations 0 Ghose Violations 2 Veber Violations 0 Egan Violations 0 Muegge Violations 2
Name Value Molecular Weight (g/mol) 180.16 Mass (g/mol) 152.045 Molar Refractivity 35.74 Net Charge -1 HBD 4 HBA 6 Rt Bonds 2 Rings TPSA 99.38 Hetero Atoms 3 Heavy Atoms 12 Aromatic Heavy Atoms 0 Melting Point (°C) 275.00 Boiling Point (°C@760.00mm Hg) 190.00 to 191.00 Vapor Pressure (mmHg@25.00 °C) 0.239 Vapor Density (Air =1) Fraction Csp3 1.00 LogP 0.686 iLOGP 0.68 XLOGP3 -3.07 WLOGP -2.60 MLOGP -2.35 ESOL Log S 1.11 ESOL Solubility (mg/ml) 2320 ESOL Solubility (mol/l) 12.9 ESOL Class: esol_class Highly soluble Ali Log S 1.55 Ali Solubility (mg/ml) 6360 Ali Solubility (mol/l) 35.3 Ali Class Highly soluble Silicos-IT LogSw 1.04 Silicos-IT Solubility (mg/ml) 1990 Silicos-IT Solubility (mol/l) 11.1 Silicos-IT Class Soluble
Name Value GI Absorption Low BBB Permeable 0 PgP Substrate 0 Log Kp (cm/s) -9.58 Bioavailability Score 0.55 Caco2 0 Human Intestinal Absorption 1 Plasm Protein Binding 0.465 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 2.63 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
