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5-Oxododecanoic Acid

Odors

Receptor Interaction

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

General Information

Common Name: 5-Oxododecanoic Acid
IUPAC Name: 5-oxododecanoic acid
Molecular Formula: C7H10O2
SMILES: CCCCCCCC(=O)CCCC(=O)O
Inchi: 1S/C12H22O3/c1-2-3-4-5-6-8-11(13)9-7-10-12(14)15/h2-10H2,1H3,(H,14,15)
Inchi Key: WTQMFERWXACENH-UHFFFAOYSA-N
Cas No: 3637-16-9

Functional Group

Acid
Ketones

Drug Likeness

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

Cross References

PubChem: 3250790
Zinc: ZINC3160730
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.15
Mass (g/mol) 214.157
Molar Refractivity 34.05
Net Charge -1
HBD
HBA 2
Rt Bonds 0
Rings
TPSA 34.14
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 68.00 to 72.00
Boiling Point (°C@760.00mm Hg) 352.00 to 354.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP 3.171
iLOGP 1.08
XLOGP3 0.52
WLOGP 0.94
MLOGP 0.31
ESOL Log S -0.95
ESOL Solubility (mg/ml) 14.2
ESOL Solubility (mol/l) 0.112
ESOL Class: esol_class Very soluble
Ali Log S -0.81
Ali Solubility (mg/ml) 19.6
Ali Solubility (mol/l) 0.16
Ali Class Very soluble
Silicos-IT LogSw -1.44
Silicos-IT Solubility (mg/ml) 4.59
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.62
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.955
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