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Tridecanoic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Tridecanoic acid
IUPAC Name: tridecanoic acid
Molecular Formula: C13H26O2
SMILES: CCCCCCCCCCCCC(=O)O
Inchi: 1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
Inchi Key: SZHOJFHSIKHZHA-UHFFFAOYSA-N
Cas No: 638-53-9

Functional Group

Acid

Drug Likeness

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

Cross References

PubChem: 12530
Zinc: ZINC1628119
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 214.34
Mass (g/mol) 214.193
Molar Refractivity 66.38
Net Charge -1
HBD 1
HBA 2
Rt Bonds 11
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 44.5
Boiling Point (°C@760.00mm Hg) 312.00 to 313.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP 4.382
iLOGP 3.21
XLOGP3 5.57
WLOGP 4.38
MLOGP 3.42
ESOL Log S -3.95
ESOL Solubility (mg/ml) 0.024
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -6.11
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.10
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.65
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.826
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.45
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