Hydrogen sulfate;2-(4-hydroxyphenyl)ethyl-dimethylazanium

Details

• Internal ID: aabc2979-295d-4ad6-ad11-b840ceedfafa
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: hydrogen sulfate;2-(4-hydroxyphenyl)ethyl-dimethylazanium
• SMILES (Canonical): C[NH+](C)CCC1=CC=C(C=C1)O.OS(=O)(=O)[O-]
• SMILES (Isomeric): C[NH+](C)CCC1=CC=C(C=C1)O.OS(=O)(=O)[O-]
• InChI: InChI=1S/C10H15NO.H2O4S/c1-11(2)8-7-9-3-5-10(12)6-4-9;1-5(2,3)4/h3-6,12H,7-8H2,1-2H3;(H2,1,2,3,4)
• InChI Key: OIIQUBZPQJNHQK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₅S
• Molecular Weight: 263.31 g/mol
• Exact Mass: 263.08274382 g/mol
• Topological Polar Surface Area (TPSA): 111.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -0.92
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6773	67.73%
Caco-2	+	0.9415	94.15%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5735	57.35%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8805	88.05%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9451	94.51%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.8334	83.34%
CYP3A4 substrate	-	0.5859	58.59%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.6928	69.28%
CYP3A4 inhibition	-	0.9647	96.47%
CYP2C9 inhibition	-	0.8036	80.36%
CYP2C19 inhibition	-	0.7885	78.85%
CYP2D6 inhibition	-	0.8656	86.56%
CYP1A2 inhibition	-	0.7381	73.81%
CYP2C8 inhibition	-	0.7767	77.67%
CYP inhibitory promiscuity	-	0.9485	94.85%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.7486	74.86%
Carcinogenicity (trinary)	Non-required	0.7022	70.22%
Eye corrosion	-	0.9411	94.11%
Eye irritation	+	0.8266	82.66%
Skin irritation	-	0.7389	73.89%
Skin corrosion	-	0.8586	85.86%
Ames mutagenesis	-	0.7107	71.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.5814	58.14%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8075	80.75%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.5922	59.22%
Acute Oral Toxicity (c)	III	0.6227	62.27%
Estrogen receptor binding	-	0.8215	82.15%
Androgen receptor binding	+	0.5217	52.17%
Thyroid receptor binding	-	0.7319	73.19%
Glucocorticoid receptor binding	-	0.8792	87.92%
Aromatase binding	-	0.7484	74.84%
PPAR gamma	-	0.7340	73.40%
Honey bee toxicity	-	0.8584	85.84%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8175	81.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.77%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL1952	P04818	Thymidylate synthase	84.85%	93.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.19%	86.33%

Plants that contains it

• Aconitum tanguticum
• Hordeum vulgare
• Pleurolobus gangeticus

Cross-Links

• PubChem: 44655713
• NPASS: NPC289381