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Acetyl isobutyryl

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Acetyl isobutyryl
IUPAC Name: 4-methylpentane-2,3-dione
Molecular Formula: C10H11NO2
SMILES: CC(C)C(=O)C(=O)C
Inchi: 1S/C6H10O2/c1-4(2)6(8)5(3)7/h4H,1-3H3
Inchi Key: JENYBWHRLYZSSZ-UHFFFAOYSA-N
Cas No: 7493-58-5

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 24115
Zinc: ZINC1663924
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 177.20
Mass (g/mol) 114.068
Molar Refractivity 51.27
Net Charge
HBD 1
HBA 2
Rt Bonds 4
Rings
TPSA 52.32
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) -2.4
Boiling Point (°C@760.00mm Hg) 116.00 to 118.00
Vapor Pressure (mmHg@25.00 °C) 17.084
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 0.8
iLOGP 2.16
XLOGP3 2.52
WLOGP 1.62
MLOGP 1.86
ESOL Log S -2.60
ESOL Solubility (mg/ml) 0.441
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.26
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.58
Silicos-IT Solubility (mg/ml) 0.47
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.59
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.664
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.243
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