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Caprolactam

Odors

No information available

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Caprolactam
IUPAC Name: azepan-2-one
Molecular Formula: C6H11NO
SMILES: C1CCC(=O)NCC1
Inchi: 1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
Inchi Key: JBKVHLHDHHXQEQ-UHFFFAOYSA-N
Cas No: 105-60-2

Functional Group

Cyclic
Ketones
N-Compounds

Drug Likeness

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

Cross References

PubChem: 7768
Zinc: ZINC5133576
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 113.16
Mass (g/mol) 113.084
Molar Refractivity 35.76
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 1
TPSA 29.10
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 69.00 to 70.00
Boiling Point (°C@760.00mm Hg) 270.00 
Vapor Pressure (mmHg@25.00 °C) 0.008
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 0.677
iLOGP 1.47
XLOGP3 -0.10
WLOGP 0.30
MLOGP 0.47
ESOL Log S -0.48
ESOL Solubility (mg/ml) 37.6
ESOL Solubility (mol/l) 0.332
ESOL Class: esol_class Very soluble
Ali Log S -0.06
Ali Solubility (mg/ml) 98.9
Ali Solubility (mol/l) 0.87
Ali Class Very soluble
Silicos-IT LogSw -1.43
Silicos-IT Solubility (mg/ml) 4.21
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.176
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.845
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 1