hydrogen sulfate;[N'-(3-methylbut-2-enyl)carbamimidoyl]azanium

Details

• Internal ID: 8c3304fa-22bc-4b49-8322-b832496a199b
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Organic sulfuric acids
• IUPAC Name: hydrogen sulfate;[N'-(3-methylbut-2-enyl)carbamimidoyl]azanium
• SMILES (Canonical): CC(=CCN=C([NH3+])N)C.OS(=O)(=O)[O-]
• SMILES (Isomeric): CC(=CCN=C([NH3+])N)C.OS(=O)(=O)[O-]
• InChI: InChI=1S/C6H13N3.H2O4S/c1-5(2)3-4-9-6(7)8;1-5(2,3)4/h3H,4H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4)
• InChI Key: IMNZDWZLEPDBAP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₅N₃O₄S
• Molecular Weight: 225.27 g/mol
• Exact Mass: 225.07832714 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.49
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5289	52.89%
Caco-2	+	0.5933	59.33%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4472	44.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9418	94.18%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9193	91.93%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.9000	90.00%
CYP3A4 substrate	-	0.6463	64.63%
CYP2C9 substrate	-	0.8103	81.03%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	-	0.9757	97.57%
CYP2C9 inhibition	-	0.7636	76.36%
CYP2C19 inhibition	-	0.7599	75.99%
CYP2D6 inhibition	-	0.8693	86.93%
CYP1A2 inhibition	-	0.7548	75.48%
CYP2C8 inhibition	-	0.9829	98.29%
CYP inhibitory promiscuity	-	0.9822	98.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6305	63.05%
Eye corrosion	-	0.9384	93.84%
Eye irritation	+	0.6766	67.66%
Skin irritation	-	0.7134	71.34%
Skin corrosion	-	0.8355	83.55%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6696	66.96%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6303	63.03%
skin sensitisation	-	0.7904	79.04%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.4836	48.36%
Acute Oral Toxicity (c)	III	0.5981	59.81%
Estrogen receptor binding	-	0.9596	95.96%
Androgen receptor binding	-	0.9251	92.51%
Thyroid receptor binding	-	0.7945	79.45%
Glucocorticoid receptor binding	-	0.8212	82.12%
Aromatase binding	-	0.8008	80.08%
PPAR gamma	-	0.7879	78.79%
Honey bee toxicity	-	0.8669	86.69%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8854	88.54%

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	87.36%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.75%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.89%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.73%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	82.24%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.62%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.60%	94.33%

Plants that contains it

• Aristolochia triangularis
• Galega officinalis

Cross-Links

• PubChem: 71669596
• NPASS: NPC253366