Caprolactam

Details

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Internal ID 49643f52-19e0-46bd-aa84-f6ba445d05f6
Taxonomy Organoheterocyclic compounds > Lactams > Caprolactams
IUPAC Name azepan-2-one
SMILES (Canonical) C1CCC(=O)NCC1
SMILES (Isomeric) C1CCC(=O)NCC1
InChI InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChI Key JBKVHLHDHHXQEQ-UHFFFAOYSA-N
Popularity 3,938 references in papers

Physical and Chemical Properties

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Molecular Formula C6H11NO
Molecular Weight 113.16 g/mol
Exact Mass 113.084063974 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP -0.10
Atomic LogP (AlogP) 0.68
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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CAPROLACTAM
epsilon-Caprolactam
105-60-2
6-Caprolactam
2-Oxohexamethylenimine
Aminocaproic lactam
2H-Azepin-2-one, hexahydro-
6-Hexanelactam
2-Azacycloheptanone
Hexahydro-2H-azepin-2-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Caprolactam

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 + 0.7064 70.64%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.8571 85.71%
Subcellular localzation Lysosomes 0.5373 53.73%
OATP2B1 inhibitior - 0.8433 84.33%
OATP1B1 inhibitior + 0.9778 97.78%
OATP1B3 inhibitior + 0.9495 94.95%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.9608 96.08%
P-glycoprotein inhibitior - 0.9905 99.05%
P-glycoprotein substrate - 0.9848 98.48%
CYP3A4 substrate - 0.7500 75.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8335 83.35%
CYP3A4 inhibition - 0.9874 98.74%
CYP2C9 inhibition - 0.9252 92.52%
CYP2C19 inhibition - 0.9393 93.93%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition - 0.8265 82.65%
CYP2C8 inhibition - 0.9940 99.40%
CYP inhibitory promiscuity - 0.9667 96.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6931 69.31%
Eye corrosion - 0.6312 63.12%
Eye irritation + 0.9748 97.48%
Skin irritation - 0.6880 68.80%
Skin corrosion - 0.9577 95.77%
Ames mutagenesis - 0.7478 74.78%
Human Ether-a-go-go-Related Gene inhibition - 0.7254 72.54%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.8750 87.50%
skin sensitisation - 0.9388 93.88%
Respiratory toxicity - 0.9000 90.00%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity - 0.6041 60.41%
Acute Oral Toxicity (c) III 0.7879 78.79%
Estrogen receptor binding - 0.9568 95.68%
Androgen receptor binding - 0.9377 93.77%
Thyroid receptor binding - 0.9133 91.33%
Glucocorticoid receptor binding - 0.9223 92.23%
Aromatase binding - 0.7726 77.26%
PPAR gamma - 0.8909 89.09%
Honey bee toxicity - 0.9384 93.84%
Biodegradation + 0.8750 87.50%
Crustacea aquatic toxicity - 0.8700 87.00%
Fish aquatic toxicity - 0.9759 97.59%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 92.76% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.32% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.18% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.50% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.25% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.01% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.97% 90.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Fagopyrum esculentum
Vitis vinifera

Cross-Links

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PubChem 7768
LOTUS LTS0159712
wikiData Q409397