N-Hydroxyglycine

Details

• Internal ID: 32e7181f-5166-4979-a26b-df7cbf152bc9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > N-hydroxyl-alpha-amino acids
• IUPAC Name: 2-(hydroxyamino)acetic acid
• InChI: InChI=1S/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)
• InChI Key: NPWGWQRXHVJJRD-UHFFFAOYSA-N
• Popularity: 72 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₅NO₃
• Molecular Weight: 91.07 g/mol
• Exact Mass: 91.026943022 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: -3.30
• Atomic LogP (AlogP): -0.95
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 2-(hydroxyamino)acetic acid
• 3545-78-6
• (Hydroxyamino)acetic acid
• GLYCINE, N-HYDROXY-
• Hydroxyaminoacetic acid
• Hydroxylamino acetic acid
• Acetic acid, (hydroxyamino)-
• FVT2AQ968S
• CHEBI:38049
• NSC-76386
• NSC 76386
• BRN 1743147
• hydroxyglycine
• N-Hydroxy Glycine
• N-HYDROXY-GLYCINE
• 2-(hydroxyamino)aceticacid
• UNII-FVT2AQ968S
• 0-04-00-00542 (Beilstein Handbook Reference)
• 2-(hydroxyamino)-acetic acid
• CHEMBL1645222
• DTXSID60188959
• NSC76386
• AKOS006376625
• EN300-103847
• Q27117361
• Z1205493750

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7824	78.24%
Caco-2	+	0.5577	55.77%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5207	52.07%
OATP2B1 inhibitior	-	0.8678	86.78%
OATP1B1 inhibitior	+	0.9599	95.99%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9700	97.00%
P-glycoprotein inhibitior	-	0.9839	98.39%
P-glycoprotein substrate	-	0.9872	98.72%
CYP3A4 substrate	-	0.8168	81.68%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.8700	87.00%
CYP2C9 inhibition	-	0.9218	92.18%
CYP2C19 inhibition	-	0.8917	89.17%
CYP2D6 inhibition	-	0.9053	90.53%
CYP1A2 inhibition	-	0.8497	84.97%
CYP2C8 inhibition	-	0.9898	98.98%
CYP inhibitory promiscuity	-	0.9776	97.76%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.5120	51.20%
Carcinogenicity (trinary)	Non-required	0.6272	62.72%
Eye corrosion	-	0.8828	88.28%
Eye irritation	+	0.9867	98.67%
Skin irritation	-	0.6357	63.57%
Skin corrosion	-	0.8918	89.18%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8329	83.29%
Micronuclear	+	0.5274	52.74%
Hepatotoxicity	+	0.6065	60.65%
skin sensitisation	-	0.8970	89.70%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5893	58.93%
Acute Oral Toxicity (c)	III	0.6174	61.74%
Estrogen receptor binding	-	0.9663	96.63%
Androgen receptor binding	-	0.9150	91.50%
Thyroid receptor binding	-	0.8608	86.08%
Glucocorticoid receptor binding	-	0.9375	93.75%
Aromatase binding	-	0.8753	87.53%
PPAR gamma	-	0.8697	86.97%
Honey bee toxicity	-	0.9707	97.07%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.9434	94.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	94.10%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.47%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.87%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 19070
• LOTUS: LTS0153531
• wikiData: Q27117361