Hydron;2-(trimethylazaniumyl)ethyl sulfate

Details

• Internal ID: 8a8c18c9-5617-417a-99d4-f872f3ff0ec9
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
• IUPAC Name: hydron;2-(trimethylazaniumyl)ethyl sulfate
• SMILES (Canonical): [H+].C[N+](C)(C)CCOS(=O)(=O)[O-]
• SMILES (Isomeric): [H+].C[N+](C)(C)CCOS(=O)(=O)[O-]
• InChI: InChI=1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3/p+1
• InChI Key: WXCQAWGXWVRCGP-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₄NO₄S+
• Molecular Weight: 184.24 g/mol
• Exact Mass: 184.06435410 g/mol
• Topological Polar Surface Area (TPSA): 74.80 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.72
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8253	82.53%
Caco-2	+	0.6175	61.75%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.4429	44.29%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9698	96.98%
OATP1B3 inhibitior	+	0.9403	94.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9776	97.76%
P-glycoprotein inhibitior	-	0.9754	97.54%
P-glycoprotein substrate	-	0.9521	95.21%
CYP3A4 substrate	-	0.6075	60.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7814	78.14%
CYP3A4 inhibition	-	0.9535	95.35%
CYP2C9 inhibition	-	0.8194	81.94%
CYP2C19 inhibition	-	0.7877	78.77%
CYP2D6 inhibition	-	0.8961	89.61%
CYP1A2 inhibition	-	0.8098	80.98%
CYP2C8 inhibition	-	0.9087	90.87%
CYP inhibitory promiscuity	-	0.9475	94.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7096	70.96%
Carcinogenicity (trinary)	Non-required	0.6238	62.38%
Eye corrosion	-	0.9339	93.39%
Eye irritation	+	0.9420	94.20%
Skin irritation	-	0.6832	68.32%
Skin corrosion	-	0.8550	85.50%
Ames mutagenesis	+	0.5092	50.92%
Human Ether-a-go-go-Related Gene inhibition	-	0.6695	66.95%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.7662	76.62%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5466	54.66%
Acute Oral Toxicity (c)	III	0.4768	47.68%
Estrogen receptor binding	-	0.9081	90.81%
Androgen receptor binding	-	0.8494	84.94%
Thyroid receptor binding	-	0.7562	75.62%
Glucocorticoid receptor binding	-	0.8209	82.09%
Aromatase binding	-	0.8752	87.52%
PPAR gamma	-	0.9004	90.04%
Honey bee toxicity	-	0.8127	81.27%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.5735	57.35%

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	92.51%	96.09%
CHEMBL3869	P50281	Matrix metalloproteinase 14	88.54%	93.10%
CHEMBL1952	P04818	Thymidylate synthase	87.87%	93.53%
CHEMBL255	P29275	Adenosine A2b receptor	85.37%	98.59%
CHEMBL2581	P07339	Cathepsin D	83.70%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.72%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.90%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.19%	86.92%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.12%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.98%	96.00%

Plants that contains it

• Psidium guajava

Cross-Links

• PubChem: 100914982
• NPASS: NPC149591