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(Z)-4-Octen-1-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: (Z)-4-Octen-1-ol
IUPAC Name: (Z)-oct-4-en-1-ol
Molecular Formula: C12H24O
SMILES: CCCC=CCCCO
Inchi: 1S/C8H16O/c1-2-3-4-5-6-7-8-9/h4-5,9H,2-3,6-8H2,1H3/b5-4-
Inchi Key: OZQBPZSICOOLGU-PLNGDYQASA-N
Cas No: 54393-36-1

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 5352836
Zinc: ZINC33838513
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.32
Mass (g/mol) 128.12
Molar Refractivity 60.49
Net Charge
HBD 1
HBA 1
Rt Bonds 9
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 174.00 to 176.00
Vapor Pressure (mmHg@25.00 °C) 0.106
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 2.115
iLOGP 3.19
XLOGP3 4.64
WLOGP 3.68
MLOGP 3.27
ESOL Log S -3.31
ESOL Solubility (mg/ml) 0.09
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.79
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.42
Silicos-IT Solubility (mg/ml) 0.07
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) -4.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.673
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.84
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