Methyl troposulfenin

Details

• Internal ID: 95705424-4b26-4772-856e-84c083b54dc6
• Taxonomy: Hydrocarbon derivatives > Tropones
• IUPAC Name: 8-methylsulfanylcyclohepta[c]oxathiole-3,4-dione
• SMILES (Canonical): CSC1=CC=CC(=O)C2=C1SOC2=O
• SMILES (Isomeric): CSC1=CC=CC(=O)C2=C1SOC2=O
• InChI: InChI=1S/C9H6O3S2/c1-13-6-4-2-3-5(10)7-8(6)14-12-9(7)11/h2-4H,1H3
• InChI Key: BMECXPFQKLRLQJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₆O₃S₂
• Molecular Weight: 226.30 g/mol
• Exact Mass: 225.97583640 g/mol
• Topological Polar Surface Area (TPSA): 94.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.6141	61.41%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.4583	45.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9542	95.42%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8820	88.20%
P-glycoprotein inhibitior	-	0.9385	93.85%
P-glycoprotein substrate	-	0.8605	86.05%
CYP3A4 substrate	-	0.5481	54.81%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	-	0.8417	84.17%
CYP3A4 inhibition	-	0.5181	51.81%
CYP2C9 inhibition	-	0.6078	60.78%
CYP2C19 inhibition	-	0.5421	54.21%
CYP2D6 inhibition	-	0.8644	86.44%
CYP1A2 inhibition	+	0.6730	67.30%
CYP2C8 inhibition	-	0.8661	86.61%
CYP inhibitory promiscuity	-	0.7684	76.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5082	50.82%
Eye corrosion	-	0.9262	92.62%
Eye irritation	+	0.8543	85.43%
Skin irritation	-	0.6975	69.75%
Skin corrosion	-	0.9024	90.24%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7093	70.93%
Micronuclear	+	0.7574	75.74%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7786	77.86%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.8223	82.23%
Acute Oral Toxicity (c)	III	0.5708	57.08%
Estrogen receptor binding	+	0.5615	56.15%
Androgen receptor binding	+	0.6217	62.17%
Thyroid receptor binding	-	0.6964	69.64%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5561	55.61%
PPAR gamma	-	0.7072	70.72%
Honey bee toxicity	-	0.9225	92.25%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9319	93.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.69%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.39%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.07%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	88.04%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.65%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.97%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.52%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720948
• LOTUS: LTS0194610
• wikiData: Q103816855