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5-Oxodecanoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 5-Oxodecanoic acid
IUPAC Name: 5-oxodecanoic acid
Molecular Formula: C10H18O3
SMILES: CCCCCC(=O)CCCC(=O)O
Inchi: 1S/C10H18O3/c1-2-3-4-6-9(11)7-5-8-10(12)13/h2-8H2,1H3,(H,12,13)
Inchi Key: SDKDCMWTAOZNGB-UHFFFAOYSA-N
Cas No: 624-01-1

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 69346
Zinc: ZINC1845932
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.25
Mass (g/mol) 186.126
Molar Refractivity 52.16
Net Charge -1
HBD 1
HBA 3
Rt Bonds 8
Rings
TPSA 54.37
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 53.00 to 58.00
Boiling Point (°C@760.00mm Hg) 324.00 to 326.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.391
iLOGP 1.92
XLOGP3 1.65
WLOGP 2.39
MLOGP 1.59
ESOL Log S -1.51
ESOL Solubility (mg/ml) 5.81
ESOL Solubility (mol/l) 0.031
ESOL Class: esol_class Very soluble
Ali Log S -2.41
Ali Solubility (mg/ml) 0.73
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.42
Silicos-IT Solubility (mg/ml) 0.7
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.26
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.558
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.099
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