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6-Methylhept-5-en-2-ol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 6-Methylhept-5-en-2-ol
IUPAC Name: 6-methylhept-5-en-2-ol
Molecular Formula: C8H16O
SMILES: CC(CCC=C(C)C)O
Inchi: 1S/C8H16O/c1-7(2)5-4-6-8(3)9/h5,8-9H,4,6H2,1-3H3
Inchi Key: OHEFFKYYKJVVOX-UHFFFAOYSA-N
Cas No: 1569-60-4

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: 20745
Zinc: ZINC896814
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.21
Mass (g/mol) 128.12
Molar Refractivity 41.26
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 178.00 to 179.00
Vapor Pressure (mmHg@25.00 °C) 0.362
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 2.114
iLOGP 2.41
XLOGP3 2.29
WLOGP 2.11
MLOGP 2.07
ESOL Log S -1.88
ESOL Solubility (mg/ml) 1.69
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.35
Ali Solubility (mg/ml) 0.57
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.38
Silicos-IT Solubility (mg/ml) 5.41
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.472
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.747
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