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Butyric acid

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Threshold: 0.001 mg/cu m (low) and 9mg/cu m (high)
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.

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: Butyric acid
IUPAC Name: butanoic acid
Molecular Formula: C4H8O2
SMILES: CCCC(=O)O
Inchi: 1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
Inchi Key: FERIUCNNQQJTOY-UHFFFAOYSA-N
Cas No: 107-92-6

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: 264
Zinc: ZINC895132
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 2
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -7.00 to -5.00
Boiling Point (°C@760.00mm Hg) 162.00 to 164.00
Vapor Pressure (mmHg@25.00 °C) 1.65
Vapor Density (Air =1) 3.04
Fraction Csp3 0.75
LogP 0.871
iLOGP 1.10
XLOGP3 0.79
WLOGP 0.87
MLOGP 0.49
ESOL Log S -0.75
ESOL Solubility (mg/ml) 15.6
ESOL Solubility (mol/l) 0.177
ESOL Class: esol_class Very soluble
Ali Log S -1.15
Ali Solubility (mg/ml) 6.18
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -0.35
Silicos-IT Solubility (mg/ml) 39.4
Silicos-IT Solubility (mol/l) 0.45
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.28
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.232
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.251
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