Solsodomine A

Details

• Internal ID: 8a468641-0085-49d0-9f29-457ccf4a664f
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Substituted pyrroles
• IUPAC Name: N-[2-(1H-imidazol-5-yl)ethyl]-N-(1H-pyrrol-3-yl)formamide
• InChI: InChI=1S/C10H12N4O/c15-8-14(10-1-3-11-6-10)4-2-9-5-12-7-13-9/h1,3,5-8,11H,2,4H2,(H,12,13)
• InChI Key: JOPMOPXPIOPSDS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₄O
• Molecular Weight: 204.23 g/mol
• Exact Mass: 204.10111102 g/mol
• Topological Polar Surface Area (TPSA): 64.80 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.94
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL504959
• N-[2-(1H-imidazol-5-yl)ethyl]-N-(1H-pyrrol-3-yl)formamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9566	95.66%
Caco-2	+	0.8891	88.91%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Nucleus	0.4192	41.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8867	88.67%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7568	75.68%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.7591	75.91%
CYP3A4 substrate	-	0.5390	53.90%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8652	86.52%
CYP3A4 inhibition	-	0.5768	57.68%
CYP2C9 inhibition	-	0.7646	76.46%
CYP2C19 inhibition	-	0.7186	71.86%
CYP2D6 inhibition	-	0.6558	65.58%
CYP1A2 inhibition	-	0.5974	59.74%
CYP2C8 inhibition	+	0.4629	46.29%
CYP inhibitory promiscuity	+	0.5344	53.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5265	52.65%
Eye corrosion	-	0.9710	97.10%
Eye irritation	-	0.6405	64.05%
Skin irritation	-	0.7169	71.69%
Skin corrosion	-	0.9139	91.39%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6206	62.06%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6427	64.27%
skin sensitisation	-	0.9304	93.04%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.8281	82.81%
Acute Oral Toxicity (c)	III	0.6467	64.67%
Estrogen receptor binding	+	0.6699	66.99%
Androgen receptor binding	-	0.7658	76.58%
Thyroid receptor binding	-	0.6236	62.36%
Glucocorticoid receptor binding	-	0.6071	60.71%
Aromatase binding	+	0.8467	84.67%
PPAR gamma	-	0.6522	65.22%
Honey bee toxicity	-	0.8571	85.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.8118	81.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL255	P29275	Adenosine A2b receptor	95.16%	98.59%
CHEMBL202	P00374	Dihydrofolate reductase	92.21%	89.92%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.65%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.65%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.71%	93.40%
CHEMBL2581	P07339	Cathepsin D	85.89%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.31%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.24%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.87%	95.56%

Plants that contains it

• Solanum americanum

Cross-Links

• PubChem: 9990485
• LOTUS: LTS0267735
• wikiData: Q105132467