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2-Ethylhexanoic acid

Odors

Receptor Interaction

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

General Information

Common Name: 2-Ethylhexanoic acid
IUPAC Name: 2-ethylhexanoic acid
Molecular Formula: C8H16O2
SMILES: CCCCC(CC)C(=O)O
Inchi: 1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
Inchi Key: OBETXYAYXDNJHR-UHFFFAOYSA-N
Cas No: 149-57-5

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 8697
Zinc: ZINC1648303
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.21
Mass (g/mol) 144.115
Molar Refractivity 42.34
Net Charge -1
HBD 1
HBA 2
Rt Bonds 5
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -59
Boiling Point (°C@760.00mm Hg) 220.00 to 223.00
Vapor Pressure (mmHg@25.00 °C) 0.03
Vapor Density (Air =1) 4.98
Fraction Csp3 0.88
LogP 2.287
iLOGP 1.93
XLOGP3 2.64
WLOGP 2.29
MLOGP 1.96
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.24
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -3.07
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.67
Silicos-IT Solubility (mg/ml) 3.07
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.31
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.875
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.589
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 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0