3-[5-(Dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropanoic acid

Details

• Internal ID: 99e59420-c80e-4a97-8ff5-bf2b2f6efc2e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropanoic acid
• SMILES (Canonical): C[As](=O)(C)CC1C(C(C(O1)OCC(C(=O)O)O)O)O
• SMILES (Isomeric): C[As](=O)(C)CC1C(C(C(O1)OCC(C(=O)O)O)O)O
• InChI: InChI=1S/C10H19AsO8/c1-11(2,17)3-6-7(13)8(14)10(19-6)18-4-5(12)9(15)16/h5-8,10,12-14H,3-4H2,1-2H3,(H,15,16)
• InChI Key: NMEFIYWDLPSPFO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₉AsO₈
• Molecular Weight: 342.17 g/mol
• Exact Mass: 342.029587 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.47
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8030	80.30%
Caco-2	-	0.8643	86.43%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6530	65.30%
OATP2B1 inhibitior	-	0.8510	85.10%
OATP1B1 inhibitior	+	0.9248	92.48%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9678	96.78%
P-glycoprotein inhibitior	-	0.9134	91.34%
P-glycoprotein substrate	-	0.9529	95.29%
CYP3A4 substrate	-	0.5174	51.74%
CYP2C9 substrate	-	0.8082	80.82%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.9377	93.77%
CYP2C9 inhibition	-	0.8328	83.28%
CYP2C19 inhibition	-	0.8257	82.57%
CYP2D6 inhibition	-	0.9113	91.13%
CYP1A2 inhibition	-	0.8363	83.63%
CYP2C8 inhibition	-	0.9677	96.77%
CYP inhibitory promiscuity	-	0.9874	98.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6164	61.64%
Eye corrosion	-	0.9619	96.19%
Eye irritation	-	0.8290	82.90%
Skin irritation	-	0.8076	80.76%
Skin corrosion	-	0.9192	91.92%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7376	73.76%
Micronuclear	-	0.7552	75.52%
Hepatotoxicity	-	0.6233	62.33%
skin sensitisation	-	0.8245	82.45%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.8018	80.18%
Acute Oral Toxicity (c)	III	0.5686	56.86%
Estrogen receptor binding	+	0.5796	57.96%
Androgen receptor binding	-	0.6782	67.82%
Thyroid receptor binding	-	0.5823	58.23%
Glucocorticoid receptor binding	+	0.5829	58.29%
Aromatase binding	-	0.6922	69.22%
PPAR gamma	-	0.5070	50.70%
Honey bee toxicity	-	0.9103	91.03%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8350	83.50%
Fish aquatic toxicity	-	0.5000	50.00%

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	97.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.93%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.23%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.13%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.45%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.22%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.00%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73835981
• LOTUS: LTS0240989
• wikiData: Q105181717