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Ethyl sorbate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl sorbate
IUPAC Name: ethyl (2E,4E)-hexa-2,4-dienoate
Molecular Formula: C4H4N2S
SMILES: CCOC(=O)C=CC=CC
Inchi: 1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3/b5-3+,7-6+
Inchi Key: OZZYKXXGCOLLLO-TWTPFVCWSA-N
Cas No: 2396-84-1

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: 1550470
Zinc: ZINC1648290
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.15
Mass (g/mol) 140.084
Molar Refractivity 29.42
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 60.77
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 195.00 to 196.00
Vapor Pressure (mmHg@25.00 °C) 0.418
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.682
iLOGP 0.98
XLOGP3 -1.11
WLOGP 1.14
MLOGP -0.61
ESOL Log S -0.47
ESOL Solubility (mg/ml) 38
ESOL Solubility (mol/l) 0.339
ESOL Class: esol_class Very soluble
Ali Log S 0.32
Ali Solubility (mg/ml) 237
Ali Solubility (mol/l) 2.11
Ali Class Highly soluble
Silicos-IT LogSw -1.70
Silicos-IT Solubility (mg/ml) 2.22
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.629
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.19
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