2-Amino-3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxypropane-1-sulfonic acid

Details

• Internal ID: e56dc467-9c69-478b-9692-c305a7ceddea
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-amino-3-[5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxypropane-1-sulfonic acid
• SMILES (Canonical): C[As](=O)(C)CC1C(C(C(O1)OCC(CS(=O)(=O)O)N)O)O
• SMILES (Isomeric): C[As](=O)(C)CC1C(C(C(O1)OCC(CS(=O)(=O)O)N)O)O
• InChI: InChI=1S/C10H22AsNO8S/c1-11(2,15)3-7-8(13)9(14)10(20-7)19-4-6(12)5-21(16,17)18/h6-10,13-14H,3-5,12H2,1-2H3,(H,16,17,18)
• InChI Key: NNPLCCFMFSSSQS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₂AsNO₈S
• Molecular Weight: 391.27 g/mol
• Exact Mass: 391.028207 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.70
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7550	75.50%
Caco-2	-	0.8062	80.62%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6444	64.44%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9445	94.45%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8949	89.49%
P-glycoprotein inhibitior	-	0.7644	76.44%
P-glycoprotein substrate	-	0.9108	91.08%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8206	82.06%
CYP3A4 inhibition	-	0.9350	93.50%
CYP2C9 inhibition	-	0.7566	75.66%
CYP2C19 inhibition	-	0.7179	71.79%
CYP2D6 inhibition	-	0.8760	87.60%
CYP1A2 inhibition	-	0.7262	72.62%
CYP2C8 inhibition	-	0.9231	92.31%
CYP inhibitory promiscuity	-	0.9653	96.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.5805	58.05%
Eye corrosion	-	0.9661	96.61%
Eye irritation	-	0.9348	93.48%
Skin irritation	-	0.7678	76.78%
Skin corrosion	-	0.8923	89.23%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5486	54.86%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5820	58.20%
skin sensitisation	-	0.8312	83.12%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7415	74.15%
Acute Oral Toxicity (c)	III	0.5661	56.61%
Estrogen receptor binding	+	0.5757	57.57%
Androgen receptor binding	-	0.6003	60.03%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5129	51.29%
Aromatase binding	-	0.7784	77.84%
PPAR gamma	-	0.4917	49.17%
Honey bee toxicity	-	0.8187	81.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7250	72.50%
Fish aquatic toxicity	-	0.6585	65.85%

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	97.00%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.15%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	89.37%	95.93%
CHEMBL2581	P07339	Cathepsin D	88.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.28%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.82%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.54%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.64%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.09%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.95%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.00%	86.92%

Plants that contains it

• Plectranthus grandidentatus
• Plectranthus sanguineus

Cross-Links

• PubChem: 14252078
• LOTUS: LTS0091166
• wikiData: Q105151683