1-Methylpyrrolinium

Details

• Internal ID: 9a1af088-232a-4cb8-9da1-18096f826026
• Taxonomy: Organoheterocyclic compounds > Pyrrolines
• IUPAC Name: 1-methyl-3,4-dihydro-2H-pyrrol-1-ium
• SMILES (Canonical): C[N+]1=CCCC1
• SMILES (Isomeric): C[N+]1=CCCC1
• InChI: InChI=1S/C5H10N/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3/q+1
• InChI Key: FDWZAOGDOVQOLD-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀N+
• Molecular Weight: 84.14 g/mol
• Exact Mass: 84.081324323 g/mol
• Topological Polar Surface Area (TPSA): 3.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.49
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1-Methyl-delta(1)-pyrrolinium
• N-Methylpyrrolinium
• 16032-02-3
• 1-methyl-3,4-dihydro-2H-pyrrol-1-ium
• 1-methyl-3,4-dihydro-2H-pyrrolium
• 1-methyl-Delta1-pyrrolinium ion
• CHEBI:27435
• DTXSID60166858
• N-methyl-Delta1-pyrrolinium cation
• 2H-Pyrrolium, 3,4-dihydro-1-methyl-
• C06178
• Q27103127

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5496	54.96%
Caco-2	+	0.8918	89.18%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.7913	79.13%
OATP2B1 inhibitior	-	0.8685	86.85%
OATP1B1 inhibitior	+	0.9609	96.09%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9491	94.91%
P-glycoprotein inhibitior	-	0.9812	98.12%
P-glycoprotein substrate	-	0.9704	97.04%
CYP3A4 substrate	-	0.7091	70.91%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.7598	75.98%
CYP3A4 inhibition	-	0.9865	98.65%
CYP2C9 inhibition	-	0.8769	87.69%
CYP2C19 inhibition	-	0.8693	86.93%
CYP2D6 inhibition	-	0.8456	84.56%
CYP1A2 inhibition	-	0.8611	86.11%
CYP2C8 inhibition	-	0.9894	98.94%
CYP inhibitory promiscuity	-	0.9653	96.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6360	63.60%
Eye corrosion	+	0.8203	82.03%
Eye irritation	+	0.9669	96.69%
Skin irritation	+	0.6520	65.20%
Skin corrosion	+	0.9000	90.00%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7574	75.74%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8823	88.23%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6447	64.47%
Acute Oral Toxicity (c)	III	0.4452	44.52%
Estrogen receptor binding	-	0.9250	92.50%
Androgen receptor binding	-	0.8483	84.83%
Thyroid receptor binding	-	0.9084	90.84%
Glucocorticoid receptor binding	-	0.8731	87.31%
Aromatase binding	-	0.9134	91.34%
PPAR gamma	-	0.8848	88.48%
Honey bee toxicity	-	0.9277	92.77%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.6709	67.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 440932
• LOTUS: LTS0109095
• wikiData: Q27103127