4-methyl-2-oxopentanoic acid

Odors

Receptor Interaction

No receptors available

General Information

Common Name: 4-methyl-2-oxopentanoic acid
IUPAC Name: 4-methyl-2-oxopentanoic acid
Molecular Formula: C6H10O3
SMILES: CC(C)CC(=O)C(=O)O
Inchi: 1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Inchi Key: BKAJNAXTPSGJCU-UHFFFAOYSA-N
Cas No: 816-66-0

Functional Group

Acid
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 70
Zinc: ZINC1532578
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.14
Mass (g/mol) 130.063
Molar Refractivity 32.93
Net Charge -1
HBD 1
HBA 3
Rt Bonds 3
Rings
TPSA 54.37
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 8 to 10
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 0.239
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 0.686
iLOGP 1.06
XLOGP3 0.94
WLOGP 0.69
MLOGP 0.28
ESOL Log S -1.04
ESOL Solubility (mg/ml) 11.8
ESOL Solubility (mol/l) 0.091
ESOL Class: esol_class Very soluble
Ali Log S -1.67
Ali Solubility (mg/ml) 2.79
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.39
Silicos-IT Solubility (mg/ml) 52.7
Silicos-IT Solubility (mol/l) 0.41
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.43
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.563
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.88
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