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Aminocaproic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Aminocaproic acid
IUPAC Name: 6-aminohexanoic acid
Molecular Formula: C6H13NO2
SMILES: C(CCC(=O)O)CCN
Inchi: 1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)
Inchi Key: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Cas No: 60-32-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 564
Zinc: ZINC1529425
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 131.17
Mass (g/mol) 131.095
Molar Refractivity 35.44
Net Charge
HBD 2
HBA 3
Rt Bonds 5
Rings
TPSA 63.32
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 205.00 
Boiling Point (°C@760.00mm Hg) 255.64 
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 0.59
iLOGP 1.20
XLOGP3 -2.95
WLOGP 0.59
MLOGP 0.39
ESOL Log S 1.54
ESOL Solubility (mg/ml) 4500
ESOL Solubility (mol/l) 34.3
ESOL Class: esol_class Highly soluble
Ali Log S 2.18
Ali Solubility (mg/ml) 19900
Ali Solubility (mol/l) 151
Ali Class Highly soluble
Silicos-IT LogSw -0.88
Silicos-IT Solubility (mg/ml) 17.2
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.19
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.56
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.221
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