2-(2,3-Dihydroxypropoxy)-5-(dimethylarsorylmethyl)oxolane-3,4-diol

Details

• Internal ID: 869e7e89-5ac3-4dcd-b790-840e6f87ecd4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(2,3-dihydroxypropoxy)-5-(dimethylarsorylmethyl)oxolane-3,4-diol
• SMILES (Canonical): C[As](=O)(C)CC1C(C(C(O1)OCC(CO)O)O)O
• SMILES (Isomeric): C[As](=O)(C)CC1C(C(C(O1)OCC(CO)O)O)O
• InChI: InChI=1S/C10H21AsO7/c1-11(2,16)3-7-8(14)9(15)10(18-7)17-5-6(13)4-12/h6-10,12-15H,3-5H2,1-2H3
• InChI Key: GPGHDFGTUWSQOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₁AsO₇
• Molecular Weight: 328.19 g/mol
• Exact Mass: 328.050323 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.56
• 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	-	0.8339	83.39%
Caco-2	-	0.7337	73.37%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5192	51.92%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9376	93.76%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9504	95.04%
P-glycoprotein inhibitior	-	0.8955	89.55%
P-glycoprotein substrate	-	0.9553	95.53%
CYP3A4 substrate	-	0.5443	54.43%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	-	0.8332	83.32%
CYP2C19 inhibition	-	0.8120	81.20%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.8245	82.45%
CYP2C8 inhibition	-	0.9704	97.04%
CYP inhibitory promiscuity	-	0.9740	97.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6109	61.09%
Eye corrosion	-	0.9691	96.91%
Eye irritation	-	0.8646	86.46%
Skin irritation	-	0.8088	80.88%
Skin corrosion	-	0.9265	92.65%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5245	52.45%
Micronuclear	-	0.8726	87.26%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8152	81.52%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.7930	79.30%
Acute Oral Toxicity (c)	III	0.5387	53.87%
Estrogen receptor binding	-	0.6179	61.79%
Androgen receptor binding	-	0.8124	81.24%
Thyroid receptor binding	-	0.5385	53.85%
Glucocorticoid receptor binding	+	0.5983	59.83%
Aromatase binding	-	0.7498	74.98%
PPAR gamma	-	0.6821	68.21%
Honey bee toxicity	-	0.8927	89.27%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8550	85.50%
Fish aquatic toxicity	-	0.8042	80.42%

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	96.87%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.06%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.45%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.05%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.45%	91.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.82%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.40%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.32%	96.00%

Plants that contains it

• Micromeles japonica

Cross-Links

• PubChem: 13964830
• LOTUS: LTS0121076
• wikiData: Q105014823