2-[(C-azaniumylcarbonimidoyl)-methylamino]acetate

Details

• Internal ID: ef35ee24-b544-4aab-892c-84a0b333ced3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-[(C-azaniumylcarbonimidoyl)-methylamino]acetate
• SMILES (Canonical): CN(CC(=O)[O-])C(=N)[NH3+]
• SMILES (Isomeric): CN(CC(=O)[O-])C(=N)[NH3+]
• InChI: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
• InChI Key: CVSVTCORWBXHQV-UHFFFAOYSA-N
• Popularity: 198 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉N₃O₂
• Molecular Weight: 131.13 g/mol
• Exact Mass: 131.069476538 g/mol
• Topological Polar Surface Area (TPSA): 94.90 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -3.16
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7473	74.73%
Caco-2	+	0.6955	69.55%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6309	63.09%
OATP2B1 inhibitior	-	0.8629	86.29%
OATP1B1 inhibitior	+	0.9406	94.06%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9529	95.29%
P-glycoprotein inhibitior	-	0.9896	98.96%
P-glycoprotein substrate	-	0.9460	94.60%
CYP3A4 substrate	-	0.6045	60.45%
CYP2C9 substrate	-	0.6179	61.79%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.9509	95.09%
CYP2C9 inhibition	-	0.8775	87.75%
CYP2C19 inhibition	-	0.8864	88.64%
CYP2D6 inhibition	-	0.8944	89.44%
CYP1A2 inhibition	-	0.8684	86.84%
CYP2C8 inhibition	-	0.9835	98.35%
CYP inhibitory promiscuity	-	0.9876	98.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7726	77.26%
Carcinogenicity (trinary)	Non-required	0.5895	58.95%
Eye corrosion	-	0.9518	95.18%
Eye irritation	+	0.9045	90.45%
Skin irritation	-	0.7790	77.90%
Skin corrosion	-	0.9104	91.04%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8255	82.55%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5154	51.54%
skin sensitisation	-	0.8558	85.58%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5595	55.95%
Acute Oral Toxicity (c)	III	0.5484	54.84%
Estrogen receptor binding	-	0.9084	90.84%
Androgen receptor binding	-	0.9077	90.77%
Thyroid receptor binding	-	0.8595	85.95%
Glucocorticoid receptor binding	-	0.9064	90.64%
Aromatase binding	-	0.8082	80.82%
PPAR gamma	-	0.7139	71.39%
Honey bee toxicity	-	0.9207	92.07%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.8796	87.96%

Targets

Proven Targets:

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	95.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.48%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.16%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.13%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.45%	91.19%

Plants that contains it

• Tussilago farfara

Cross-Links

• PubChem: 59098743
• NPASS: NPC195448