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(Z)-Non-6-en-1-ol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: (Z)-Non-6-en-1-ol
IUPAC Name: (Z)-non-6-en-1-ol
Molecular Formula: C7H12O
SMILES: CCC=CCCCCCO
Inchi: 1S/C9H18O/c1-2-3-4-5-6-7-8-9-10/h3-4,10H,2,5-9H2,1H3/b4-3-
Inchi Key: XJHRZBIBSSVCEL-ARJAWSKDSA-N
Cas No: 35854-86-5

Functional Group

Alcohols
Alkene

Drug Likeness

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

Cross References

PubChem: 5362792
Zinc: ZINC5227023
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.17
Mass (g/mol) 142.136
Molar Refractivity 35.49
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 115.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.078
Vapor Density (Air =1) >1
Fraction Csp3 0.57
LogP 2.505
iLOGP 1.93
XLOGP3 1.43
WLOGP 1.93
MLOGP 1.63
ESOL Log S -1.17
ESOL Solubility (mg/ml) 7.54
ESOL Solubility (mol/l) 0.067
ESOL Class: esol_class Very soluble
Ali Log S -1.39
Ali Solubility (mg/ml) 4.53
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.46
Silicos-IT Solubility (mg/ml) 3.89
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.824
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.096
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