2,3-Dihydroxypropoxy-[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl]phosphinic acid

Details

• Internal ID: 606e8431-231e-45aa-8397-285947d2ed28
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2,3-dihydroxypropoxy-[3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropyl]phosphinic acid
• InChI: InChI=1S/C13H28AsO11P/c1-14(2,20)3-10-11(18)12(19)13(25-10)23-5-9(17)7-26(21,22)24-6-8(16)4-15/h8-13,15-19H,3-7H2,1-2H3,(H,21,22)
• InChI Key: HYDSJIWUWCJGHH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₈AsO₁₁P
• Molecular Weight: 466.25 g/mol
• Exact Mass: 466.058518 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -2.00
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9184	91.84%
Caco-2	-	0.8349	83.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6037	60.37%
OATP2B1 inhibitior	-	0.7134	71.34%
OATP1B1 inhibitior	+	0.9173	91.73%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8069	80.69%
P-glycoprotein inhibitior	-	0.7258	72.58%
P-glycoprotein substrate	-	0.8393	83.93%
CYP3A4 substrate	+	0.5614	56.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8549	85.49%
CYP3A4 inhibition	-	0.9123	91.23%
CYP2C9 inhibition	-	0.7829	78.29%
CYP2C19 inhibition	-	0.7511	75.11%
CYP2D6 inhibition	-	0.8877	88.77%
CYP1A2 inhibition	-	0.7904	79.04%
CYP2C8 inhibition	-	0.9122	91.22%
CYP inhibitory promiscuity	-	0.9756	97.56%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5883	58.83%
Eye corrosion	-	0.9627	96.27%
Eye irritation	-	0.9029	90.29%
Skin irritation	-	0.7770	77.70%
Skin corrosion	-	0.8994	89.94%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6674	66.74%
Micronuclear	-	0.7026	70.26%
Hepatotoxicity	-	0.7332	73.32%
skin sensitisation	-	0.8272	82.72%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7518	75.18%
Acute Oral Toxicity (c)	III	0.5294	52.94%
Estrogen receptor binding	+	0.7695	76.95%
Androgen receptor binding	-	0.5256	52.56%
Thyroid receptor binding	+	0.5521	55.21%
Glucocorticoid receptor binding	+	0.6255	62.55%
Aromatase binding	-	0.5888	58.88%
PPAR gamma	+	0.5245	52.45%
Honey bee toxicity	-	0.6839	68.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8150	81.50%
Fish aquatic toxicity	-	0.4341	43.41%

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	97.24%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.99%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	89.00%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.74%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.02%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.98%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.63%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.34%	86.92%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.42%	96.37%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.12%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.65%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163055043
• LOTUS: LTS0035759
• wikiData: Q105035261