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2-[[amino(azaniumyl)methylidene]amino]acetate

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 9353335a-5184-433b-beeb-f6b3157475ed
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 2-[[amino(azaniumyl)methylidene]amino]acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
InChI Key BPMFZUMJYQTVII-UHFFFAOYSA-N
Popularity 82 references in papers

Physical and Chemical Properties

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Molecular Formula C3H7N3O2
Molecular Weight 117.11 g/mol
Exact Mass 117.053826475 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP -0.90
Atomic LogP (AlogP) -3.71
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[amino(azaniumyl)methylidene]amino]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9550 95.50%
Caco-2 - 0.6584 65.84%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7119 71.19%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.9659 96.59%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9486 94.86%
P-glycoprotein inhibitior - 0.9857 98.57%
P-glycoprotein substrate - 0.9566 95.66%
CYP3A4 substrate - 0.7473 74.73%
CYP2C9 substrate - 0.6179 61.79%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.9541 95.41%
CYP2C9 inhibition - 0.9098 90.98%
CYP2C19 inhibition - 0.9382 93.82%
CYP2D6 inhibition - 0.9171 91.71%
CYP1A2 inhibition - 0.8935 89.35%
CYP2C8 inhibition - 0.9786 97.86%
CYP inhibitory promiscuity - 0.9906 99.06%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7226 72.26%
Carcinogenicity (trinary) Non-required 0.5819 58.19%
Eye corrosion - 0.9737 97.37%
Eye irritation + 0.9694 96.94%
Skin irritation - 0.7530 75.30%
Skin corrosion - 0.8789 87.89%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8164 81.64%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5928 59.28%
skin sensitisation - 0.8873 88.73%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5638 56.38%
Acute Oral Toxicity (c) III 0.3982 39.82%
Estrogen receptor binding - 0.9236 92.36%
Androgen receptor binding - 0.9049 90.49%
Thyroid receptor binding - 0.8600 86.00%
Glucocorticoid receptor binding - 0.8981 89.81%
Aromatase binding - 0.7725 77.25%
PPAR gamma - 0.6671 66.71%
Honey bee toxicity - 0.9221 92.21%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity - 0.8300 83.00%
Fish aquatic toxicity - 0.9294 92.94%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.63% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.70% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.77% 96.95%

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 4546993
NPASS NPC40511
ChEMBL CHEMBL281593