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Methyl acetoacetate

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Methyl acetoacetate
IUPAC Name: methyl 3-oxobutanoate
Molecular Formula: C5H8O3
SMILES: CC(=O)CC(=O)OC
Inchi: 1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
Inchi Key: WRQNANDWMGAFTP-UHFFFAOYSA-N
Cas No: 105-45-3

Functional Group

Acid
Esters

Drug Likeness

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

Cross References

PubChem: 7757
Zinc: ZINC5159232
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.12
Mass (g/mol) 116.047
Molar Refractivity 27.63
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -80
Boiling Point (°C@760.00mm Hg) 169.00 
Vapor Pressure (mmHg@25.00 °C) 1.543
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 0.138
iLOGP 1.35
XLOGP3 -0.03
WLOGP 0.14
MLOGP -0.09
ESOL Log S -0.34
ESOL Solubility (mg/ml) 52.7
ESOL Solubility (mol/l) 0.454
ESOL Class: esol_class Very soluble
Ali Log S -0.43
Ali Solubility (mg/ml) 43.1
Ali Solubility (mol/l) 0.37
Ali Class Very soluble
Silicos-IT LogSw -0.64
Silicos-IT Solubility (mg/ml) 26.4
Silicos-IT Solubility (mol/l) 0.23
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.03
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.131
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.525
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