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2-Ethyl-1-butanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Ethyl-1-butanol
IUPAC Name: 2-ethylbutan-1-ol
Molecular Formula: C6H14O
SMILES: CCC(CC)CO
Inchi: 1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3
Inchi Key: TZYRSLHNPKPEFV-UHFFFAOYSA-N
Cas No: 97-95-0

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 7358
Zinc: ZINC1648276
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.17
Mass (g/mol) 102.104
Molar Refractivity 32.12
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -15.00 to -14.00
Boiling Point (°C@760.00mm Hg) 146.00 to 147.00
Vapor Pressure (mmHg@25.00 °C) 1.812
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.415
iLOGP 1.98
XLOGP3 1.59
WLOGP 1.41
MLOGP 1.53
ESOL Log S -1.28
ESOL Solubility (mg/ml) 5.4
ESOL Solubility (mol/l) 0.053
ESOL Class: esol_class Very soluble
Ali Log S -1.63
Ali Solubility (mg/ml) 2.42
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.27
Silicos-IT Solubility (mg/ml) 5.53
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.282
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.111
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