1-Methylpyrrole

Details

• Internal ID: b74f38dc-df36-4482-8e9b-fec725a4c46c
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles > N-substituted pyrroles > N-methylpyrroles
• IUPAC Name: 1-methylpyrrole
• SMILES (Canonical): CN1C=CC=C1
• SMILES (Isomeric): CN1C=CC=C1
• InChI: InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
• InChI Key: OXHNLMTVIGZXSG-UHFFFAOYSA-N
• Popularity: 737 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₇N
• Molecular Weight: 81.12 g/mol
• Exact Mass: 81.057849228 g/mol
• Topological Polar Surface Area (TPSA): 4.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.03
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1-Methylpyrrole
• N-METHYLPYRROLE
• 96-54-8
• N-Methyl pyrrole
• 1H-Pyrrole, 1-methyl-
• Pyrrole, 1-methyl-
• Methylpyrrole
• N-Methylpyrrol
• 1-methylpyrrol
• CCRIS 2934
• EINECS 202-513-7
• UNII-NG5GPN98ZG
• NSC 65440
• NG5GPN98ZG
• DTXSID3052648
• CHEBI:89012
• NSC-65440
• N-metilpirrol
• 1-metilpirrol
• N-methyl-pyrrole
• 1-methyl-pyrrole
• Methylpyrrole, N-
• MFCD00005345
• Pirrol, 1-metil-
• 1-metil-1H-pirrol
• 1h-pirrol, 1-metil-
• N-Methylpyrrole, 99%
• Pyrrole 1-methyl-(8CI)
• 1-Methylpyrrole, >=99%
• CHEMBL1234459
• DTXCID4031221
• NSC65440
• 1-Methyl-3H-pyrrole-1-ium-3-ide
• 1-Methylpyrrole, analytical standard
• Tox21_303918
• STL183826
• AKOS000120156
• AM10659
• CS-W001239
• SB62083
• CAS-96-54-8
• NCGC00357166-01
• LS-136988
• FT-0608093
• FT-0672131
• M0414
• EN300-17950
• D78235
• W-100140
• Q27161153
• Z57127895
• F0001-2301
• InChI=1/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H
• 2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-morpholino-ethanone
• MR3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9612	96.12%
Caco-2	+	0.8951	89.51%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Lysosomes	0.4752	47.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9620	96.20%
OATP1B3 inhibitior	+	0.9571	95.71%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8714	87.14%
P-glycoprotein inhibitior	-	0.9851	98.51%
P-glycoprotein substrate	-	0.9880	98.80%
CYP3A4 substrate	-	0.7665	76.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7828	78.28%
CYP3A4 inhibition	-	0.9741	97.41%
CYP2C9 inhibition	-	0.8377	83.77%
CYP2C19 inhibition	-	0.8007	80.07%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.8716	87.16%
CYP2C8 inhibition	-	0.9955	99.55%
CYP inhibitory promiscuity	-	0.5690	56.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8510	85.10%
Carcinogenicity (trinary)	Warning	0.5237	52.37%
Eye corrosion	+	0.9736	97.36%
Eye irritation	+	0.9792	97.92%
Skin irritation	+	0.8623	86.23%
Skin corrosion	+	0.8283	82.83%
Ames mutagenesis	-	0.8470	84.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.7905	79.05%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.8500	85.00%
skin sensitisation	-	0.7855	78.55%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5416	54.16%
Acute Oral Toxicity (c)	II	0.6248	62.48%
Estrogen receptor binding	-	0.9331	93.31%
Androgen receptor binding	-	0.7617	76.17%
Thyroid receptor binding	-	0.8311	83.11%
Glucocorticoid receptor binding	-	0.7961	79.61%
Aromatase binding	-	0.8756	87.56%
PPAR gamma	-	0.8524	85.24%
Honey bee toxicity	-	0.9429	94.29%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.8564	85.64%

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	88.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.94%	98.95%

Plants that contains it

• Capsicum annuum
• Erythroxylum coca
• Santalum album
• Tamarindus indica

Cross-Links

• PubChem: 7304
• NPASS: NPC14223
• LOTUS: LTS0044483
• wikiData: Q27161153