2-(Dimethylazaniumyl)ethanesulfonate

Details

• Internal ID: 8bf5feb6-25cc-471b-9ff2-41eca6bfe6d0
• Taxonomy: Organic acids and derivatives > Organic sulfonic acids and derivatives > Organosulfonic acids and derivatives > Organosulfonic acids
• IUPAC Name: 2-(dimethylazaniumyl)ethanesulfonate
• SMILES (Canonical): C[NH+](C)CCS(=O)(=O)[O-]
• SMILES (Isomeric): C[NH+](C)CCS(=O)(=O)[O-]
• InChI: InChI=1S/C4H11NO3S/c1-5(2)3-4-9(6,7)8/h3-4H2,1-2H3,(H,6,7,8)
• InChI Key: CFAFEJHONLMPQY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₁NO₃S
• Molecular Weight: 153.20 g/mol
• Exact Mass: 153.04596439 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -2.32
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4907	49.07%
Caco-2	+	0.7531	75.31%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.9143	91.43%
Subcellular localzation	Lysosomes	0.6625	66.25%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9440	94.40%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9645	96.45%
P-glycoprotein inhibitior	-	0.9826	98.26%
P-glycoprotein substrate	-	0.9643	96.43%
CYP3A4 substrate	-	0.6935	69.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7580	75.80%
CYP3A4 inhibition	-	0.9708	97.08%
CYP2C9 inhibition	-	0.8568	85.68%
CYP2C19 inhibition	-	0.8011	80.11%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.8246	82.46%
CYP2C8 inhibition	-	0.9873	98.73%
CYP inhibitory promiscuity	-	0.9676	96.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.8096	80.96%
Carcinogenicity (trinary)	Non-required	0.7067	70.67%
Eye corrosion	-	0.8941	89.41%
Eye irritation	+	0.9115	91.15%
Skin irritation	-	0.6122	61.22%
Skin corrosion	-	0.7978	79.78%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7265	72.65%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.7813	78.13%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7903	79.03%
Acute Oral Toxicity (c)	III	0.5602	56.02%
Estrogen receptor binding	-	0.8633	86.33%
Androgen receptor binding	-	0.9300	93.00%
Thyroid receptor binding	-	0.7977	79.77%
Glucocorticoid receptor binding	-	0.9301	93.01%
Aromatase binding	-	0.9220	92.20%
PPAR gamma	-	0.8015	80.15%
Honey bee toxicity	-	0.8072	80.72%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.7930	79.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	86.52%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.47%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	82.91%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.30%	96.00%

Plants that contains it

• Styphnolobium japonicum

Cross-Links

• PubChem: 87096332
• NPASS: NPC296970