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CID 102090402

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 216aba2b-90c6-4ecf-be4d-cae7a61a0197
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-imino acid and derivatives
IUPAC Name 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C6H8N2O5/c1-13-8(12)4-5(9)7-3-2-6(10)11/h2-4H,1H3,(H,7,9)(H,10,11)/b3-2+,8-4?
InChI Key UBAVPHLFRVPRCI-ZDSFVJFVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C6H8N2O5
Molecular Weight 188.14 g/mol
Exact Mass 188.04332136 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP -0.30
Atomic LogP (AlogP) -1.16
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 102090402

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6360 63.60%
Caco-2 + 0.6721 67.21%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.7035 70.35%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9326 93.26%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9088 90.88%
BSEP inhibitior - 0.9575 95.75%
P-glycoprotein inhibitior - 0.9796 97.96%
P-glycoprotein substrate - 0.9290 92.90%
CYP3A4 substrate - 0.5256 52.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8879 88.79%
CYP3A4 inhibition - 0.7551 75.51%
CYP2C9 inhibition - 0.7610 76.10%
CYP2C19 inhibition - 0.7026 70.26%
CYP2D6 inhibition - 0.9265 92.65%
CYP1A2 inhibition - 0.6898 68.98%
CYP2C8 inhibition - 0.8529 85.29%
CYP inhibitory promiscuity - 0.9564 95.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6026 60.26%
Carcinogenicity (trinary) Non-required 0.5406 54.06%
Eye corrosion - 0.9682 96.82%
Eye irritation + 0.9129 91.29%
Skin irritation - 0.6911 69.11%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis + 0.5263 52.63%
Human Ether-a-go-go-Related Gene inhibition - 0.9334 93.34%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8429 84.29%
Respiratory toxicity - 0.8667 86.67%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity + 0.8099 80.99%
Acute Oral Toxicity (c) III 0.5504 55.04%
Estrogen receptor binding - 0.8865 88.65%
Androgen receptor binding - 0.7392 73.92%
Thyroid receptor binding - 0.7207 72.07%
Glucocorticoid receptor binding - 0.7317 73.17%
Aromatase binding - 0.8657 86.57%
PPAR gamma - 0.8341 83.41%
Honey bee toxicity - 0.8447 84.47%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity - 0.3708 37.08%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 85.95% 99.17%
CHEMBL4072 P07858 Cathepsin B 85.80% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.42% 96.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.48% 94.33%
CHEMBL221 P23219 Cyclooxygenase-1 82.66% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.48% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 102090402
LOTUS LTS0160453
wikiData Q105269194