Propionylcholine

Details

• Internal ID: 72b20988-a2a7-4eb5-beb6-d07ccbd0e9c6
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Cholines > Acyl cholines
• IUPAC Name: trimethyl(2-propanoyloxyethyl)azanium
• SMILES (Canonical): CCC(=O)OCC[N+](C)(C)C
• SMILES (Isomeric): CCC(=O)OCC[N+](C)(C)C
• InChI: InChI=1S/C8H18NO2/c1-5-8(10)11-7-6-9(2,3)4/h5-7H2,1-4H3/q+1
• InChI Key: VVQZRZCFJJZEKN-UHFFFAOYSA-N
• Popularity: 26 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈NO₂+
• Molecular Weight: 160.23 g/mol
• Exact Mass: 160.133753817 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.65
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 5072-54-8
• Ethanaminium, N,N,N-trimethyl-2-(1-oxopropoxy)-
• RF1RI05V6M
• trimethyl[2-(propanoyloxy)ethyl]azanium
• trimethyl(2-propanoyloxyethyl)azanium
• UNII-RF1RI05V6M
• SCHEMBL2303835
• DTXSID90964965
• CHEBI:166483
• CHOLINE PROPANOATE (ESTER)
• N,N,N-Trimethyl-2-(propanoyloxy)ethan-1-aminium
• N,N,N-TRIMETHYL-2-(1-OXOPROPOXY)ETHANAMINIUM
• Q27894775
• PCH

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9195	91.95%
Caco-2	+	0.9243	92.43%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.3439	34.39%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.9646	96.46%
OATP1B3 inhibitior	+	0.9427	94.27%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9029	90.29%
P-glycoprotein inhibitior	-	0.9803	98.03%
P-glycoprotein substrate	-	0.9652	96.52%
CYP3A4 substrate	-	0.6266	62.66%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8150	81.50%
CYP3A4 inhibition	-	0.9456	94.56%
CYP2C9 inhibition	-	0.9604	96.04%
CYP2C19 inhibition	-	0.9387	93.87%
CYP2D6 inhibition	-	0.8027	80.27%
CYP1A2 inhibition	-	0.8593	85.93%
CYP2C8 inhibition	-	0.8595	85.95%
CYP inhibitory promiscuity	-	0.9638	96.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6349	63.49%
Eye corrosion	+	0.5954	59.54%
Eye irritation	+	0.9892	98.92%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.5625	56.25%
Ames mutagenesis	-	0.8454	84.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6536	65.36%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.9625	96.25%
skin sensitisation	-	0.8030	80.30%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6292	62.92%
Acute Oral Toxicity (c)	III	0.5938	59.38%
Estrogen receptor binding	-	0.9613	96.13%
Androgen receptor binding	-	0.8976	89.76%
Thyroid receptor binding	-	0.9035	90.35%
Glucocorticoid receptor binding	-	0.9180	91.80%
Aromatase binding	-	0.9059	90.59%
PPAR gamma	-	0.9046	90.46%
Honey bee toxicity	-	0.9817	98.17%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.5503	55.03%

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	95.69%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.23%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.37%	99.17%

Plants that contains it

• Populus grandidentata

Cross-Links

• PubChem: 75612
• LOTUS: LTS0076017
• wikiData: Q27894775