4-Hydroxy-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one

Details

• Internal ID: 8e73987a-fea8-4108-9809-ed96da3eca2f
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 4-hydroxy-1-(5-thiophen-2-ylthiophen-2-yl)butan-1-one
• InChI: InChI=1S/C12H12O2S2/c13-7-1-3-9(14)10-5-6-12(16-10)11-4-2-8-15-11/h2,4-6,8,13H,1,3,7H2
• InChI Key: LHPYZNROCPFAMC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₂S₂
• Molecular Weight: 252.40 g/mol
• Exact Mass: 252.02787197 g/mol
• Topological Polar Surface Area (TPSA): 93.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	+	0.6167	61.67%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8198	81.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8975	89.75%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8101	81.01%
P-glycoprotein inhibitior	-	0.9784	97.84%
P-glycoprotein substrate	-	0.9249	92.49%
CYP3A4 substrate	-	0.6157	61.57%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.7625	76.25%
CYP3A4 inhibition	-	0.9509	95.09%
CYP2C9 inhibition	-	0.7874	78.74%
CYP2C19 inhibition	-	0.7245	72.45%
CYP2D6 inhibition	-	0.8629	86.29%
CYP1A2 inhibition	-	0.6292	62.92%
CYP2C8 inhibition	-	0.8067	80.67%
CYP inhibitory promiscuity	-	0.6805	68.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5690	56.90%
Eye corrosion	-	0.8595	85.95%
Eye irritation	+	0.8632	86.32%
Skin irritation	-	0.5868	58.68%
Skin corrosion	-	0.8229	82.29%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4353	43.53%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6742	67.42%
skin sensitisation	-	0.6679	66.79%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6984	69.84%
Acute Oral Toxicity (c)	III	0.6127	61.27%
Estrogen receptor binding	+	0.5839	58.39%
Androgen receptor binding	-	0.5477	54.77%
Thyroid receptor binding	-	0.7369	73.69%
Glucocorticoid receptor binding	+	0.6991	69.91%
Aromatase binding	+	0.6560	65.60%
PPAR gamma	+	0.6982	69.82%
Honey bee toxicity	-	0.9766	97.66%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.7780	77.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.30%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.86%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.81%	95.50%
CHEMBL4578	Q14680	Maternal embryonic leucine zipper kinase	85.43%	81.58%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.56%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.99%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.36%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.44%	90.24%

Plants that contains it

• Echinops latifolius

Cross-Links

• PubChem: 23653428
• LOTUS: LTS0074727
• wikiData: Q105151896