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2-(Diaminomethylideneammonio)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 8e24ea92-0bf1-4d71-b5b2-d7abffc9168f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 2-(diaminomethylideneazaniumyl)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 95 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) -4.91
H-Bond Acceptor 2
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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guanidinoacetic acid zwitterion
CHEBI:57742
AKOS002664595
2-{[amino(iminiumyl)methyl]amino}acetate

2D Structure

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2D Structure of 2-(Diaminomethylideneammonio)acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9558 95.58%
Caco-2 - 0.6584 65.84%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.6120 61.20%
OATP2B1 inhibitior - 0.8634 86.34%
OATP1B1 inhibitior + 0.9466 94.66%
OATP1B3 inhibitior + 0.9457 94.57%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.9486 94.86%
P-glycoprotein inhibitior - 0.9857 98.57%
P-glycoprotein substrate - 0.9757 97.57%
CYP3A4 substrate - 0.7429 74.29%
CYP2C9 substrate - 0.6138 61.38%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition - 0.9575 95.75%
CYP2C9 inhibition - 0.8906 89.06%
CYP2C19 inhibition - 0.9012 90.12%
CYP2D6 inhibition - 0.9279 92.79%
CYP1A2 inhibition - 0.9004 90.04%
CYP2C8 inhibition - 0.9876 98.76%
CYP inhibitory promiscuity - 0.9887 98.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7126 71.26%
Carcinogenicity (trinary) Non-required 0.5752 57.52%
Eye corrosion - 0.9693 96.93%
Eye irritation + 0.9694 96.94%
Skin irritation - 0.7544 75.44%
Skin corrosion - 0.8954 89.54%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8164 81.64%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8808 88.08%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.5889 58.89%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6910 69.10%
Acute Oral Toxicity (c) III 0.3675 36.75%
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 - 0.9415 94.15%
Biodegradation + 0.7250 72.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity - 0.9565 95.65%

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 92.37% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.50% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.13% 96.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.39% 91.11%

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 3946848
NPASS NPC40511
ChEMBL CHEMBL281593