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Sorbyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Sorbyl acetate
IUPAC Name: [(2E,4E)-hexa-2,4-dienyl] acetate
Molecular Formula: C8H12O2
SMILES: CC=CC=CCOC(=O)C
Inchi: 1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+
Inchi Key: PXVKYPFROMBALG-VNKDHWASSA-N
Cas No: 1516-17-2

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5363491
Zinc: ZINC2039490
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.18
Mass (g/mol) 140.084
Molar Refractivity 40.91
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 192.00 to 193.00
Vapor Pressure (mmHg@25.00 °C) 0.662
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 1.682
iLOGP 2.50
XLOGP3 1.64
WLOGP 1.68
MLOGP 1.76
ESOL Log S -1.48
ESOL Solubility (mg/ml) 4.66
ESOL Solubility (mol/l) 0.033
ESOL Class: esol_class Very soluble
Ali Log S -1.81
Ali Solubility (mg/ml) 2.19
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.90
Silicos-IT Solubility (mg/ml) 17.6
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.671
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.63
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