Benzoylcholine

Details

• Internal ID: 92d6022f-1a32-4e83-a61a-b58233168022
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 2-benzoyloxyethyl(trimethyl)azanium
• SMILES (Canonical): C[N+](C)(C)CCOC(=O)C1=CC=CC=C1
• SMILES (Isomeric): C[N+](C)(C)CCOC(=O)C1=CC=CC=C1
• InChI: InChI=1S/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1
• InChI Key: HOPVGFKDVOOCHD-UHFFFAOYSA-N
• Popularity: 86 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈NO₂+
• Molecular Weight: 208.28 g/mol
• Exact Mass: 208.133753817 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2208-04-0
• 2-benzoyloxyethyl(trimethyl)azanium
• Ethanaminium, 2-(benzoyloxy)-N,N,N-trimethyl-
• TimTec1_001325
• SCHEMBL2221655
• BDBM85259
• HOPVGFKDVOOCHD-UHFFFAOYSA-
• DTXSID20176574
• CHEBI:177037
• 2-Benzoyloxyethyl-Trimethyl-Azanium
• EINECS 218-629-6
• NCGC00174550-01
• 2-benzoyloxyethyl-trimethyl-azanium iodide
• Q63408705
• InChI=1/C12H18NO2/c1-13(2,3)9-10-15-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9096	90.96%
Caco-2	+	0.9694	96.94%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5341	53.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9636	96.36%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9205	92.05%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.9611	96.11%
CYP3A4 substrate	-	0.6630	66.30%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.7779	77.79%
CYP3A4 inhibition	-	0.9702	97.02%
CYP2C9 inhibition	-	0.9616	96.16%
CYP2C19 inhibition	-	0.9503	95.03%
CYP2D6 inhibition	-	0.6807	68.07%
CYP1A2 inhibition	-	0.6699	66.99%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9667	96.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6192	61.92%
Eye corrosion	-	0.8871	88.71%
Eye irritation	+	0.9842	98.42%
Skin irritation	-	0.5791	57.91%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6335	63.35%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.6909	69.09%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6533	65.33%
Acute Oral Toxicity (c)	III	0.4590	45.90%
Estrogen receptor binding	-	0.8886	88.86%
Androgen receptor binding	-	0.6537	65.37%
Thyroid receptor binding	-	0.7709	77.09%
Glucocorticoid receptor binding	-	0.9503	95.03%
Aromatase binding	-	0.8159	81.59%
PPAR gamma	-	0.8032	80.32%
Honey bee toxicity	-	0.9924	99.24%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.5588	55.88%

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	92.78%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.21%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	91.19%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.00%	94.62%
CHEMBL2581	P07339	Cathepsin D	87.29%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.95%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.73%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.29%	95.56%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 16632
• LOTUS: LTS0246028
• wikiData: Q63408705