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Acetoin

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: Acetoin
IUPAC Name: 3-hydroxybutan-2-one
Molecular Formula: C4H8O2
SMILES: CC(C(=O)C)O
Inchi: 1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
Inchi Key: ROWKJAVDOGWPAT-UHFFFAOYSA-N
Cas No: 513-86-0

Functional Group

Alcohols
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 179
Zinc: ZINC895238
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.11
Mass (g/mol) 88.052
Molar Refractivity 22.70
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 15
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 2.69
Vapor Density (Air =1) 3
Fraction Csp3 0.75
LogP -0.044
iLOGP 0.98
XLOGP3 -0.30
WLOGP -0.04
MLOGP -0.33
ESOL Log S -0.13
ESOL Solubility (mg/ml) 65.1
ESOL Solubility (mol/l) 0.739
ESOL Class: esol_class Very soluble
Ali Log S -0.02
Ali Solubility (mg/ml) 83.5
Ali Solubility (mol/l) 0.95
Ali Class Very soluble
Silicos-IT LogSw 0.03
Silicos-IT Solubility (mg/ml) 93.3
Silicos-IT Solubility (mol/l) 1.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.05
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.396
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.202
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