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1,5-Octadien-3-ol, (E)-

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,5-Octadien-3-ol, (E)-
IUPAC Name: octa-1,5-dien-3-ol
Molecular Formula: C8H14O
SMILES: CCC=CCC(C=C)O
Inchi: 1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3
Inchi Key: APFBWMGEGSELQP-UHFFFAOYSA-N
Cas No: 83861-74-9

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 205986
Zinc: ZINC3630807
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.20
Mass (g/mol) 126.104
Molar Refractivity 40.78
Net Charge
HBD 1
HBA 1
Rt Bonds 4
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 187.00 
Vapor Pressure (mmHg@25.00 °C) 185.00to186.00
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.89
iLOGP 2.40
XLOGP3 1.99
WLOGP 1.89
MLOGP 1.97
ESOL Log S -1.61
ESOL Solubility (mg/ml) 3.08
ESOL Solubility (mol/l) 0.024
ESOL Class: esol_class Very soluble
Ali Log S -2.04
Ali Solubility (mg/ml) 1.15
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.04
Silicos-IT Solubility (mg/ml) 11.4
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.66
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.561
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.56
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