2-[[(2S,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxycarbonylamino]acetic acid

Details

• Internal ID: 07b488a0-5d1d-4c6e-9c0d-033f71720eeb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
• IUPAC Name: 2-[[(2S,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxycarbonylamino]acetic acid
• SMILES (Canonical): C[As](=O)(C)CC1C(C(C(O1)OC(=O)NCC(=O)O)O)O
• SMILES (Isomeric): C[As](=O)(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)OC(=O)NCC(=O)O)O)O
• InChI: InChI=1S/C10H18AsNO8/c1-11(2,18)3-5-7(15)8(16)9(19-5)20-10(17)12-4-6(13)14/h5,7-9,15-16H,3-4H2,1-2H3,(H,12,17)(H,13,14)/t5-,7-,8-,9+/m1/s1
• InChI Key: YJHUGXJKGUZNQB-YYNOVJQHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈AsNO₈
• Molecular Weight: 355.17 g/mol
• Exact Mass: 355.024836 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.12
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8487	84.87%
Caco-2	-	0.8576	85.76%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5059	50.59%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9400	94.00%
P-glycoprotein inhibitior	-	0.8537	85.37%
P-glycoprotein substrate	-	0.9400	94.00%
CYP3A4 substrate	-	0.5157	51.57%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8622	86.22%
CYP3A4 inhibition	-	0.9093	90.93%
CYP2C9 inhibition	-	0.8384	83.84%
CYP2C19 inhibition	-	0.8115	81.15%
CYP2D6 inhibition	-	0.8857	88.57%
CYP1A2 inhibition	-	0.8110	81.10%
CYP2C8 inhibition	-	0.9003	90.03%
CYP inhibitory promiscuity	-	0.9655	96.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5843	58.43%
Eye corrosion	-	0.9771	97.71%
Eye irritation	-	0.7503	75.03%
Skin irritation	-	0.7845	78.45%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7897	78.97%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.6142	61.42%
skin sensitisation	-	0.8469	84.69%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9034	90.34%
Acute Oral Toxicity (c)	III	0.5343	53.43%
Estrogen receptor binding	-	0.5876	58.76%
Androgen receptor binding	-	0.7524	75.24%
Thyroid receptor binding	-	0.5744	57.44%
Glucocorticoid receptor binding	-	0.5626	56.26%
Aromatase binding	-	0.8666	86.66%
PPAR gamma	-	0.6192	61.92%
Honey bee toxicity	-	0.9067	90.67%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6950	69.50%
Fish aquatic toxicity	-	0.6309	63.09%

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	96.04%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.81%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.61%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.93%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.71%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.99%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.20%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.01%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15667151
• LOTUS: LTS0271586
• wikiData: Q105349267