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Sebacic acid

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Evidences:

16606354

Abaffy T, Matsunami H, Luetje CW. Functional analysis of a mammalian odorant receptor subfamily. J Neurochem. 2006 Jun;97(5):1506-18. doi: 10.1111/j.1471-4159.2006.03859.x.

General Information

Common Name: Sebacic acid
IUPAC Name: decanedioic acid
Molecular Formula: C10H18O4
SMILES: C(CCCCC(=O)O)CCCC(=O)O
Inchi: 1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
Inchi Key: CXMXRPHRNRROMY-UHFFFAOYSA-N
Cas No: 111-20-6

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 5192
Zinc: ZINC1531045
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 202.25
Mass (g/mol) 202.121
Molar Refractivity 53.73
Net Charge -2
HBD 2
HBA 4
Rt Bonds 9
Rings
TPSA 74.60
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 130.8
Boiling Point (°C@760.00mm Hg) 364.00 to 365.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.276
iLOGP 1.77
XLOGP3 2.11
WLOGP 2.28
MLOGP 1.55
ESOL Log S -1.83
ESOL Solubility (mg/ml) 3
ESOL Solubility (mol/l) 0.015
ESOL Class: esol_class Very soluble
Ali Log S -3.31
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.87
Silicos-IT Solubility (mg/ml) 2.72
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.04
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.531
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.354
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