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Isobutyric acid

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Threshold: 10 ppb to 9.5 ppm
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: Isobutyric acid
IUPAC Name: 2-methylpropanoic acid
Molecular Formula: C4H8O2
SMILES: CC(C)C(=O)O
Inchi: 1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
Inchi Key: KQNPFQTWMSNSAP-UHFFFAOYSA-N
Cas No: 79-31-2

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6590
Zinc: ZINC901420 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.11
Mass (g/mol) 88.052
Molar Refractivity 23.11
Net Charge -1
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -47.00 to -46.00
Boiling Point (°C@760.00mm Hg) 153.00 to 154.00
Vapor Pressure (mmHg@25.00 °C) 1.81
Vapor Density (Air =1) 3
Fraction Csp3 0.75
LogP 0.727
iLOGP 1.11
XLOGP3 0.94
WLOGP 0.73
MLOGP 0.49
ESOL Log S -0.91
ESOL Solubility (mg/ml) 10.8
ESOL Solubility (mol/l) 0.122
ESOL Class: esol_class Very soluble
Ali Log S -1.31
Ali Solubility (mg/ml) 4.32
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw 0.03
Silicos-IT Solubility (mg/ml) 93.3
Silicos-IT Solubility (mol/l) 1.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.17
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.579
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.047
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