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2-Ethylhexan-1-ol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: 2-Ethylhexan-1-ol
IUPAC Name: 2-ethylhexan-1-ol
Molecular Formula: C8H18O
SMILES: CCCCC(CC)CO
Inchi: 1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
Inchi Key: YIWUKEYIRIRTPP-UHFFFAOYSA-N
Cas No: 104-76-7

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: 7720
Zinc: ZINC1529451 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.23
Mass (g/mol) 130.136
Molar Refractivity 41.73
Net Charge
HBD 1
HBA 1
Rt Bonds 5
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -76
Boiling Point (°C@760.00mm Hg) 184.00 to 186.00
Vapor Pressure (mmHg@25.00 °C) 0.207
Vapor Density (Air =1) 4.49
Fraction Csp3 1.00
LogP 2.195
iLOGP 2.50
XLOGP3 3.08
WLOGP 2.20
MLOGP 2.22
ESOL Log S -2.26
ESOL Solubility (mg/ml) 0.719
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.17
Ali Solubility (mg/ml) 0.09
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.12
Silicos-IT Solubility (mg/ml) 1
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.684
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.121
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