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Mls003171156

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 23bf2e4c-8bc8-4e43-bb88-7760a7883654
Taxonomy Benzenoids > Benzene and substituted derivatives
IUPAC Name 5-benzyl-4-hydroxypyrrolidin-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H13NO2/c13-10-7-11(14)12-9(10)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7H2,(H,12,14)
InChI Key AFEUCARVKFDANA-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H13NO2
Molecular Weight 191.23 g/mol
Exact Mass 191.094628657 g/mol
Topological Polar Surface Area (TPSA) 49.30 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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65395-89-3
NSC358778
SCHEMBL16431295
DTXSID00320391
NSC-358778
SMR001875063

2D Structure

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2D Structure of Mls003171156

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9890 98.90%
Caco-2 + 0.8079 80.79%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability + 0.8857 88.57%
Subcellular localzation Mitochondria 0.7325 73.25%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9529 95.29%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9298 92.98%
P-glycoprotein inhibitior - 0.9823 98.23%
P-glycoprotein substrate - 0.8956 89.56%
CYP3A4 substrate - 0.6165 61.65%
CYP2C9 substrate - 0.8120 81.20%
CYP2D6 substrate - 0.7525 75.25%
CYP3A4 inhibition - 0.9558 95.58%
CYP2C9 inhibition - 0.9183 91.83%
CYP2C19 inhibition - 0.8787 87.87%
CYP2D6 inhibition - 0.8896 88.96%
CYP1A2 inhibition - 0.9246 92.46%
CYP2C8 inhibition - 0.9065 90.65%
CYP inhibitory promiscuity - 0.8948 89.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.7128 71.28%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9356 93.56%
Skin irritation - 0.7733 77.33%
Skin corrosion - 0.9555 95.55%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5596 55.96%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5326 53.26%
skin sensitisation - 0.8314 83.14%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6949 69.49%
Acute Oral Toxicity (c) III 0.6745 67.45%
Estrogen receptor binding - 0.8707 87.07%
Androgen receptor binding - 0.8014 80.14%
Thyroid receptor binding - 0.8760 87.60%
Glucocorticoid receptor binding - 0.5979 59.79%
Aromatase binding - 0.6725 67.25%
PPAR gamma - 0.6200 62.00%
Honey bee toxicity - 0.9514 95.14%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.8603 86.03%

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 98.61% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.29% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.73% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.70% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.27% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.25% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.63% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.60% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.17% 93.03%

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.
There are no matching plants.

Cross-Links

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PubChem 338072
LOTUS LTS0268524
wikiData Q82077495