N-[2-(methylamino)ethyl]-N-(1H-pyrrol-3-yl)formamide

Details

• Internal ID: 07ffc2a7-cabf-4a31-9839-2f7fa65ca28a
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles
• IUPAC Name: N-[2-(methylamino)ethyl]-N-(1H-pyrrol-3-yl)formamide
• SMILES (Canonical): CNCCN(C=O)C1=CNC=C1
• SMILES (Isomeric): CNCCN(C=O)C1=CNC=C1
• InChI: InChI=1S/C8H13N3O/c1-9-4-5-11(7-12)8-2-3-10-6-8/h2-3,6-7,9-10H,4-5H2,1H3
• InChI Key: LISUGPHHMMHOHJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₃N₃O
• Molecular Weight: 167.21 g/mol
• Exact Mass: 167.105862047 g/mol
• Topological Polar Surface Area (TPSA): 48.10 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.20
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9513	95.13%
Caco-2	+	0.9242	92.42%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6658	66.58%
OATP2B1 inhibitior	-	0.8696	86.96%
OATP1B1 inhibitior	+	0.9098	90.98%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9307	93.07%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.6016	60.16%
CYP3A4 substrate	-	0.5515	55.15%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.6832	68.32%
CYP3A4 inhibition	-	0.9569	95.69%
CYP2C9 inhibition	-	0.9212	92.12%
CYP2C19 inhibition	-	0.8527	85.27%
CYP2D6 inhibition	-	0.8863	88.63%
CYP1A2 inhibition	-	0.7799	77.99%
CYP2C8 inhibition	-	0.9172	91.72%
CYP inhibitory promiscuity	-	0.8940	89.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6451	64.51%
Eye corrosion	-	0.9588	95.88%
Eye irritation	-	0.5528	55.28%
Skin irritation	-	0.6861	68.61%
Skin corrosion	-	0.8330	83.30%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8262	82.62%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8698	86.98%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7721	77.21%
Acute Oral Toxicity (c)	III	0.6737	67.37%
Estrogen receptor binding	-	0.8683	86.83%
Androgen receptor binding	-	0.8304	83.04%
Thyroid receptor binding	-	0.6856	68.56%
Glucocorticoid receptor binding	-	0.7889	78.89%
Aromatase binding	-	0.6350	63.50%
PPAR gamma	-	0.8082	80.82%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	-	0.8816	88.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.81%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.18%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL255	P29275	Adenosine A2b receptor	89.71%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	85.00%	90.17%

Plants that contains it

• Solanum americanum

Cross-Links

• PubChem: 10654640
• LOTUS: LTS0237326
• wikiData: Q105152353