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Isoamyl acetate

Odors

Receptor Interaction

Image
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: Isoamyl acetate
IUPAC Name: 3-methylbutyl acetate
Molecular Formula: C36H72O4
SMILES: CC(C)CCOC(=O)C
Inchi: 1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
Inchi Key: MLFHJEHSLIIPHL-UHFFFAOYSA-N
Cas No: 123-92-2

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 31276
Zinc: ZINC388082
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 568.95
Mass (g/mol) 130.099
Molar Refractivity 180.82
Net Charge
HBD 2
HBA 4
Rt Bonds 32
Rings
TPSA 74.60
Hetero Atoms 2
Heavy Atoms 40
Aromatic Heavy Atoms 0
Melting Point (°C) -78
Boiling Point (°C@760.00mm Hg) 142.00 to 143.00
Vapor Pressure (mmHg@25.00 °C) 5.6
Vapor Density (Air =1) 4.4
Fraction Csp3 0.94
LogP 1.596
iLOGP 8.71
XLOGP3 16.41
WLOGP 12.66
MLOGP 7.28
ESOL Log S -11.59
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -18.15
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -6.11
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) 1.88
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.767
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.228
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