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Undecylenic acid

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Undecylenic acid
IUPAC Name: undec-10-enoic acid
Molecular Formula: C11H20O2
SMILES: C=CCCCCCCCCC(=O)O
Inchi: /h2H,1,3-10H2,(H,12,13)
Inchi Key: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Cas No: 112-38-9

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: 5634
Zinc: ZINC1577120
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 184.28
Mass (g/mol) 184.146
Molar Refractivity 56.29
Net Charge -1
HBD 1
HBA 2
Rt Bonds 9
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 25.00 to 27.00
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 3.378
iLOGP 2.62
XLOGP3 3.86
WLOGP 3.38
MLOGP 2.76
ESOL Log S -2.82
ESOL Solubility (mg/ml) 0.279
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -4.34
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.94
Silicos-IT Solubility (mg/ml) 0.21
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) -4.68
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.843
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.631
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