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Propyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 0.21 mg/cu m (odor low); 105.00 mg/cu m (odor high).

General Information

Common Name: Propyl acetate
IUPAC Name: propyl acetate
Molecular Formula: C5H10O2
SMILES: CCCOC(=O)C
Inchi: 1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
Inchi Key: YKYONYBAUNKHLG-UHFFFAOYSA-N
Cas No: 109-60-4

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 7997
Zinc: ZINC1697403
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.13
Mass (g/mol) 102.068
Molar Refractivity 27.43
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -95
Boiling Point (°C@760.00mm Hg) 101.00 to 102.00
Vapor Pressure (mmHg@25.00 °C) 35.223
Vapor Density (Air =1) 3.5
Fraction Csp3 0.80
LogP 0.96
iLOGP 1.92
XLOGP3 1.24
WLOGP 0.96
MLOGP 0.89
ESOL Log S -1.06
ESOL Solubility (mg/ml) 8.97
ESOL Solubility (mol/l) 0.088
ESOL Class: esol_class Very soluble
Ali Log S -1.39
Ali Solubility (mg/ml) 4.16
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.08
Silicos-IT Solubility (mg/ml) 8.53
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.412
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.404
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