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Isobutyl acetoacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isobutyl acetoacetate
IUPAC Name: 2-methylpropyl 3-oxobutanoate
Molecular Formula: C6H9NO
SMILES: CC(C)COC(=O)CC(=O)C
Inchi: 1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3
Inchi Key: ZYXNLVMBIHVDRH-UHFFFAOYSA-N
Cas No: 7779-75-1

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 522677
Zinc: ZINC2522787
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 111.14
Mass (g/mol) 158.094
Molar Refractivity 36.05
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 29.43
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 196.00 
Vapor Pressure (mmHg@25.00 °C) 0.342
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 1.165
iLOGP 1.07
XLOGP3 -0.43
WLOGP 0.43
MLOGP -0.04
ESOL Log S -0.19
ESOL Solubility (mg/ml) 71.4
ESOL Solubility (mol/l) 0.642
ESOL Class: esol_class Very soluble
Ali Log S 0.28
Ali Solubility (mg/ml) 210
Ali Solubility (mol/l) 1.89
Ali Class Highly soluble
Silicos-IT LogSw -1.30
Silicos-IT Solubility (mg/ml) 5.61
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.28
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.359
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.267
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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