N-butyropyrrothine

Details

• Internal ID: 99010ecb-2aba-4ab5-970a-818b244f9317
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > N-arylamides
• IUPAC Name: N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)butanamide
• InChI: InChI=1S/C10H12N2O2S2/c1-3-4-7(13)11-8-9-6(5-15-16-9)12(2)10(8)14/h5H,3-4H2,1-2H3,(H,11,13)
• InChI Key: QIJIZYBAHPRLHJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₂S₂
• Molecular Weight: 256.30 g/mol
• Exact Mass: 256.03401998 g/mol
• Topological Polar Surface Area (TPSA): 100.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• N-butyropyrrothine
• butanoyl-pyrrothine
• N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)butanamide
• N-(4-Methyl-5-oxo-1,2-dithioleno[4,3-b]3-pyrrolin-6-yl)butanamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.8228	82.28%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.3821	38.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8842	88.42%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9466	94.66%
P-glycoprotein inhibitior	-	0.9557	95.57%
P-glycoprotein substrate	-	0.7210	72.10%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8838	88.38%
CYP3A4 inhibition	-	0.5619	56.19%
CYP2C9 inhibition	-	0.7300	73.00%
CYP2C19 inhibition	-	0.6366	63.66%
CYP2D6 inhibition	-	0.8602	86.02%
CYP1A2 inhibition	-	0.5842	58.42%
CYP2C8 inhibition	-	0.9024	90.24%
CYP inhibitory promiscuity	-	0.6306	63.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6156	61.56%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.5592	55.92%
Skin irritation	-	0.7662	76.62%
Skin corrosion	-	0.8816	88.16%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7099	70.99%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8164	81.64%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7869	78.69%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6648	66.48%
Acute Oral Toxicity (c)	III	0.6504	65.04%
Estrogen receptor binding	+	0.5546	55.46%
Androgen receptor binding	-	0.7622	76.22%
Thyroid receptor binding	-	0.6447	64.47%
Glucocorticoid receptor binding	+	0.5560	55.60%
Aromatase binding	-	0.7218	72.18%
PPAR gamma	-	0.6107	61.07%
Honey bee toxicity	-	0.9683	96.83%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.6475	64.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.92%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	95.84%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.73%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	90.37%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.87%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.28%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.46%	99.17%
CHEMBL1781	P11387	DNA topoisomerase I	81.02%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 497682
• LOTUS: LTS0060355
• wikiData: Q77384266