FR-900130

Details

• Internal ID: 3a256e25-76eb-48bf-b346-3167f14a1ffb
• 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-(ethynylamino)acetic acid
• InChI: InChI=1S/C4H5NO2/c1-2-5-3-4(6)7/h1,5H,3H2,(H,6,7)
• InChI Key: ANXDEIFQHQXTFG-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₅NO₂
• Molecular Weight: 99.09 g/mol
• Exact Mass: 99.032028402 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.75
• H-Bond Acceptor: 2
• 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	+	0.9534	95.34%
Caco-2	-	0.6066	60.66%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4879	48.79%
OATP2B1 inhibitior	-	0.8665	86.65%
OATP1B1 inhibitior	+	0.9583	95.83%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9714	97.14%
P-glycoprotein inhibitior	-	0.9874	98.74%
P-glycoprotein substrate	-	0.9895	98.95%
CYP3A4 substrate	-	0.7622	76.22%
CYP2C9 substrate	-	0.5894	58.94%
CYP2D6 substrate	-	0.7904	79.04%
CYP3A4 inhibition	-	0.9469	94.69%
CYP2C9 inhibition	-	0.9473	94.73%
CYP2C19 inhibition	-	0.9634	96.34%
CYP2D6 inhibition	-	0.9667	96.67%
CYP1A2 inhibition	-	0.9213	92.13%
CYP2C8 inhibition	-	0.9777	97.77%
CYP inhibitory promiscuity	-	0.9708	97.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5620	56.20%
Carcinogenicity (trinary)	Non-required	0.6096	60.96%
Eye corrosion	+	0.8183	81.83%
Eye irritation	+	0.9596	95.96%
Skin irritation	-	0.6357	63.57%
Skin corrosion	-	0.8091	80.91%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8579	85.79%
Micronuclear	-	0.8226	82.26%
Hepatotoxicity	+	0.5679	56.79%
skin sensitisation	-	0.8392	83.92%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4518	45.18%
Acute Oral Toxicity (c)	III	0.5739	57.39%
Estrogen receptor binding	-	0.9303	93.03%
Androgen receptor binding	-	0.9150	91.50%
Thyroid receptor binding	-	0.8929	89.29%
Glucocorticoid receptor binding	-	0.9290	92.90%
Aromatase binding	-	0.9226	92.26%
PPAR gamma	-	0.8817	88.17%
Honey bee toxicity	-	0.9550	95.50%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.9588	95.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	96.13%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	95.18%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.39%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.24%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.13%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 91216343
• LOTUS: LTS0049412
• wikiData: Q104915484