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Hexanoic acid

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

15550249

Saito H, Kubota M, Roberts RW, Chi Q, Matsunami H. RTP family members induce functional expression of mammalian odorant receptors. Cell. 2004 Nov 24;119(5):679-91. doi: 10.1016/j.cell.2004.11.021.

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.

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

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.

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: Hexanoic acid
IUPAC Name: hexanoic acid
Molecular Formula: C6H12O2
SMILES: CCCCCC(=O)O
Inchi: 1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
Inchi Key: FUZZWVXGSFPDMH-UHFFFAOYSA-N
Cas No: 142-62-1

Functional Group

Acid
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 8892
Zinc: ZINC1529230
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.16
Mass (g/mol) 116.084
Molar Refractivity 32.73
Net Charge -1
HBD 1
HBA 2
Rt Bonds 4
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -4.00 to -3.00
Boiling Point (°C@760.00mm Hg) 202.00 to 203.00
Vapor Pressure (mmHg@25.00 °C) 0.158
Vapor Density (Air =1) 4
Fraction Csp3 0.83
LogP 1.651
iLOGP 1.57
XLOGP3 1.92
WLOGP 1.65
MLOGP 1.27
ESOL Log S -1.51
ESOL Solubility (mg/ml) 3.62
ESOL Solubility (mol/l) 0.031
ESOL Class: esol_class Very soluble
Ali Log S -2.33
Ali Solubility (mg/ml) 0.55
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.21
Silicos-IT Solubility (mg/ml) 7.23
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.65
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.642
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.65
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