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2-Ethyl-1,3-hexanediol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 2-Ethyl-1,3-hexanediol
IUPAC Name: 2-ethylhexane-1,3-diol
Molecular Formula: C8H18O2
SMILES: CCCC(C(CC)CO)O
Inchi: 1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3
Inchi Key: RWLALWYNXFYRGW-UHFFFAOYSA-N
Cas No: 94-96-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 7211
Zinc: ZINC404394 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.23
Mass (g/mol) 146.131
Molar Refractivity 42.89
Net Charge
HBD 2
HBA 2
Rt Bonds 5
Rings
TPSA 40.46
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -40
Boiling Point (°C@760.00mm Hg) 244.2
Vapor Pressure (mmHg@25.00 °C) 0.006
Vapor Density (Air =1) 5.03
Fraction Csp3 1.00
LogP 1.166
iLOGP 2.06
XLOGP3 1.33
WLOGP 1.17
MLOGP 1.29
ESOL Log S -1.25
ESOL Solubility (mg/ml) 8.14
ESOL Solubility (mol/l) 0.056
ESOL Class: esol_class Very soluble
Ali Log S -1.78
Ali Solubility (mg/ml) 2.42
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.20
Silicos-IT Solubility (mg/ml) 9.25
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.435
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.265
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