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4-Ethylheptanoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Ethylheptanoic acid
IUPAC Name: 4-ethylheptanoic acid
Molecular Formula: C7H8N2O
SMILES: CCCC(CC)CCC(=O)O
Inchi: 1S/C9H18O2/c1-3-5-8(4-2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
Inchi Key: RCVXVULZIOSNEI-UHFFFAOYSA-N
Cas No: 132735-95-6

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 21434157
Zinc: ZINC2578865
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 158.131
Molar Refractivity 35.90
Net Charge -1
HBD
HBA 3
Rt Bonds 0
Rings
TPSA 35.01
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 2.678
iLOGP 1.80
XLOGP3 -0.14
WLOGP 0.51
MLOGP -0.26
ESOL Log S -1.04
ESOL Solubility (mg/ml) 12.4
ESOL Solubility (mol/l) 0.091
ESOL Class: esol_class Very soluble
Ali Log S -0.14
Ali Solubility (mg/ml) 98.4
Ali Solubility (mol/l) 0.72
Ali Class Very soluble
Silicos-IT LogSw -2.30
Silicos-IT Solubility (mg/ml) 0.68
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 1
Log Kp (cm/s) -7.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.69
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.448
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