2-(2-Carboxymethylcyclopropyl)glycine

Details

• Internal ID: 3f8036ab-5cec-4fe4-84b8-e4a242799dff
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-2-[2-(carboxymethyl)cyclopropyl]acetic acid
• SMILES (Canonical): C1C(C1C(C(=O)O)N)CC(=O)O
• SMILES (Isomeric): C1C(C1C(C(=O)O)N)CC(=O)O
• InChI: InChI=1S/C7H11NO4/c8-6(7(11)12)4-1-3(4)2-5(9)10/h3-4,6H,1-2,8H2,(H,9,10)(H,11,12)
• InChI Key: PXWSGYVEFNXSLI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁NO₄
• Molecular Weight: 173.17 g/mol
• Exact Mass: 173.06880783 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -0.49
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7249	72.49%
Caco-2	-	0.9600	96.00%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5500	55.00%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9593	95.93%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9919	99.19%
P-glycoprotein substrate	-	0.9198	91.98%
CYP3A4 substrate	-	0.7226	72.26%
CYP2C9 substrate	+	0.6025	60.25%
CYP2D6 substrate	-	0.7706	77.06%
CYP3A4 inhibition	-	0.9017	90.17%
CYP2C9 inhibition	-	0.9648	96.48%
CYP2C19 inhibition	-	0.9514	95.14%
CYP2D6 inhibition	-	0.8943	89.43%
CYP1A2 inhibition	-	0.9296	92.96%
CYP2C8 inhibition	-	0.9776	97.76%
CYP inhibitory promiscuity	-	0.9951	99.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6606	66.06%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.7467	74.67%
Skin irritation	-	0.8322	83.22%
Skin corrosion	-	0.8216	82.16%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7817	78.17%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.9147	91.47%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8320	83.20%
Acute Oral Toxicity (c)	III	0.5226	52.26%
Estrogen receptor binding	-	0.8950	89.50%
Androgen receptor binding	-	0.5878	58.78%
Thyroid receptor binding	-	0.7639	76.39%
Glucocorticoid receptor binding	-	0.6174	61.74%
Aromatase binding	-	0.9039	90.39%
PPAR gamma	-	0.7241	72.41%
Honey bee toxicity	-	0.9345	93.45%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	-	0.4657	46.57%

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	96.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.29%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.14%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.07%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.56%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.59%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.05%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.73%	90.17%

Plants that contains it

• Blighia unijugata
• Cryptolepis sanguinolenta

Cross-Links

• PubChem: 85393234
• LOTUS: LTS0168588
• wikiData: Q104667337