2-[(E)-2-methylsulfinylethenyl]chromen-4-one

Details

• Internal ID: 230e90a5-3fe4-4d99-903b-bc15044d6be4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-[(E)-2-methylsulfinylethenyl]chromen-4-one
• SMILES (Canonical): CS(=O)C=CC1=CC(=O)C2=CC=CC=C2O1
• SMILES (Isomeric): CS(=O)/C=C/C1=CC(=O)C2=CC=CC=C2O1
• InChI: InChI=1S/C12H10O3S/c1-16(14)7-6-9-8-11(13)10-4-2-3-5-12(10)15-9/h2-8H,1H3/b7-6+
• InChI Key: BKKJJPYCWUZIFF-VOTSOKGWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₃S
• Molecular Weight: 234.27 g/mol
• Exact Mass: 234.03506535 g/mol
• Topological Polar Surface Area (TPSA): 62.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.8037	80.37%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.3781	37.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9108	91.08%
OATP1B3 inhibitior	+	0.9745	97.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6958	69.58%
P-glycoprotein inhibitior	-	0.8624	86.24%
P-glycoprotein substrate	-	0.8740	87.40%
CYP3A4 substrate	-	0.5077	50.77%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	+	0.7648	76.48%
CYP2C9 inhibition	-	0.5575	55.75%
CYP2C19 inhibition	+	0.5070	50.70%
CYP2D6 inhibition	-	0.8536	85.36%
CYP1A2 inhibition	+	0.8552	85.52%
CYP2C8 inhibition	-	0.7399	73.99%
CYP inhibitory promiscuity	-	0.5064	50.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6618	66.18%
Carcinogenicity (trinary)	Non-required	0.5561	55.61%
Eye corrosion	-	0.8948	89.48%
Eye irritation	+	0.8681	86.81%
Skin irritation	-	0.7120	71.20%
Skin corrosion	-	0.9353	93.53%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7461	74.61%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5448	54.48%
skin sensitisation	-	0.8011	80.11%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5579	55.79%
Acute Oral Toxicity (c)	III	0.5832	58.32%
Estrogen receptor binding	+	0.6982	69.82%
Androgen receptor binding	+	0.6902	69.02%
Thyroid receptor binding	-	0.5792	57.92%
Glucocorticoid receptor binding	-	0.6486	64.86%
Aromatase binding	+	0.7360	73.60%
PPAR gamma	-	0.4874	48.74%
Honey bee toxicity	-	0.8289	82.89%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9338	93.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.44%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.89%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	90.66%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.34%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.50%	93.99%

Plants that contains it

• Dirca palustris

Cross-Links

• PubChem: 122182010
• LOTUS: LTS0017428
• wikiData: Q104937658