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Allyl sorbate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Allyl sorbate
IUPAC Name: prop-2-enyl (2E,4E)-hexa-2,4-dienoate
Molecular Formula: C9H12O2
SMILES: CC=CC=CC(=O)OCC=C
Inchi: 1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
Inchi Key: CVNZYQJBZIJLCL-TWTPFVCWSA-N
Cas No: 30895-79-5

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6435833
Zinc: ZINC1850799
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.19
Mass (g/mol) 152.084
Molar Refractivity 45.24
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 207.00 to 208.00
Vapor Pressure (mmHg@25.00 °C) 0.211
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.848
iLOGP 2.67
XLOGP3 2.23
WLOGP 1.85
MLOGP 1.98
ESOL Log S -1.86
ESOL Solubility (mg/ml) 2.11
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -2.42
Ali Solubility (mg/ml) 0.58
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.97
Silicos-IT Solubility (mg/ml) 16.3
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.661
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.942
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