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Sorbic alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Sorbic alcohol
IUPAC Name: (2E,4E)-hexa-2,4-dien-1-ol
Molecular Formula: C10H10O2
SMILES: CC=CC=CCO
Inchi: 1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+
Inchi Key: MEIRRNXMZYDVDW-MQQKCMAXSA-N
Cas No: 17102-64-6

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 641256
Zinc: ZINC2041062
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.19
Mass (g/mol) 98.073
Molar Refractivity 48.03
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 31.00 to 33.00
Boiling Point (°C@760.00mm Hg) 178.00 to 179.00
Vapor Pressure (mmHg@25.00 °C) 0.281
Vapor Density (Air =1)
Fraction Csp3 0.10
LogP 1.111
iLOGP 1.96
XLOGP3 1.83
WLOGP 1.80
MLOGP 1.66
ESOL Log S -2.17
ESOL Solubility (mg/ml) 1.1
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -2.00
Ali Solubility (mg/ml) 1.61
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.55
Silicos-IT Solubility (mg/ml) 0.45
Silicos-IT Solubility (mol/l) 0
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 0.316
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.706
Carcinogenicity (Binary) 1
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