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Acetic anhydride

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Acetic anhydride
IUPAC Name: acetyl acetate
Molecular Formula: C4H6O3
SMILES: CC(=O)OC(=O)C
Inchi: 1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
Inchi Key: WFDIJRYMOXRFFG-UHFFFAOYSA-N
Cas No: 108-24-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 7918
Zinc: ZINC8585917
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.09
Mass (g/mol) 102.032
Molar Refractivity 22.83
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings
TPSA 43.37
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -73
Boiling Point (°C@760.00mm Hg) 137.00 to 140.00
Vapor Pressure (mmHg@25.00 °C) 5.1
Vapor Density (Air =1) 3.5
Fraction Csp3 0.50
LogP 0.096
iLOGP 1.25
XLOGP3 -0.10
WLOGP 0.10
MLOGP 0.31
ESOL Log S -0.28
ESOL Solubility (mg/ml) 53.8
ESOL Solubility (mol/l) 0.527
ESOL Class: esol_class Very soluble
Ali Log S -0.36
Ali Solubility (mg/ml) 44.7
Ali Solubility (mol/l) 0.44
Ali Class Very soluble
Silicos-IT LogSw -0.22
Silicos-IT Solubility (mg/ml) 61.9
Silicos-IT Solubility (mol/l) 0.61
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.99
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.111
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.323
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