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Allyl propionate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Allyl propionate
IUPAC Name: prop-2-enyl propanoate
Molecular Formula: C6H10O2
SMILES: CCC(=O)OCC=C
Inchi: 1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
Inchi Key: XRFWKHVQMACVTA-UHFFFAOYSA-N
Cas No: 2408-20-0

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: 61319
Zinc: ZINC1683670
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.14
Mass (g/mol) 114.068
Molar Refractivity 31.77
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 124.00 to 125.00
Vapor Pressure (mmHg@25.00 °C) 13.939
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.126
iLOGP 2.10
XLOGP3 1.23
WLOGP 1.13
MLOGP 1.17
ESOL Log S -1.06
ESOL Solubility (mg/ml) 9.97
ESOL Solubility (mol/l) 0.087
ESOL Class: esol_class Very soluble
Ali Log S -1.38
Ali Solubility (mg/ml) 4.76
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.16
Silicos-IT Solubility (mg/ml) 7.99
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.338
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.906
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