(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonate

Details

• Internal ID: 6ba77f13-6b9b-41fb-9041-3e093f409c1e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonate
• InChI: InChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)19-4-6(12)5-21(16,17)18/h6-10,12-14H,3-5H2,1-2H3,(H,16,17,18)/p-1/t6-,7+,8+,9+,10+/m0/s1
• InChI Key: KSWXPPREIUKIQL-VAPHQMJDSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀AsO₉S-
• Molecular Weight: 391.25 g/mol
• Exact Mass: 391.004398 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.01
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7347	73.47%
Caco-2	-	0.7634	76.34%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4688	46.88%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8874	88.74%
P-glycoprotein inhibitior	-	0.8024	80.24%
P-glycoprotein substrate	-	0.8893	88.93%
CYP3A4 substrate	-	0.5059	50.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.9537	95.37%
CYP2C9 inhibition	-	0.7501	75.01%
CYP2C19 inhibition	-	0.7114	71.14%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	-	0.6985	69.85%
CYP2C8 inhibition	-	0.9348	93.48%
CYP inhibitory promiscuity	-	0.9670	96.70%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6196	61.96%
Carcinogenicity (trinary)	Non-required	0.5838	58.38%
Eye corrosion	-	0.9612	96.12%
Eye irritation	-	0.9135	91.35%
Skin irritation	-	0.7730	77.30%
Skin corrosion	-	0.8961	89.61%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5644	56.44%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8346	83.46%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8418	84.18%
Acute Oral Toxicity (c)	III	0.5700	57.00%
Estrogen receptor binding	+	0.6227	62.27%
Androgen receptor binding	-	0.6789	67.89%
Thyroid receptor binding	+	0.5187	51.87%
Glucocorticoid receptor binding	-	0.5178	51.78%
Aromatase binding	-	0.7767	77.67%
PPAR gamma	-	0.4889	48.89%
Honey bee toxicity	-	0.8138	81.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7850	78.50%
Fish aquatic toxicity	+	0.7123	71.23%

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	95.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.54%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.10%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.98%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.77%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.53%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.05%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	81.47%	83.82%

Plants that contains it

• Laennecia filaginoides

Cross-Links

• PubChem: 102384237
• NPASS: NPC27735