[2-Hydroxy-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl] 3-methylbutanoate

Details

• Internal ID: a11757df-6e15-441c-add7-0de3e1394891
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [2-hydroxy-4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-ynyl] 3-methylbutanoate
• InChI: InChI=1S/C18H20O3S2/c1-12(2)10-18(20)21-11-14(19)5-6-15-7-9-17(23-15)16-8-4-13(3)22-16/h4,7-9,12,14,19H,10-11H2,1-3H3
• InChI Key: LCZVNCUYRRCVRZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₃S₂
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.08538684 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.09
• H-Bond Acceptor: 5
• 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	+	0.9801	98.01%
Caco-2	-	0.6696	66.96%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8741	87.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.9167	91.67%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7324	73.24%
P-glycoprotein inhibitior	-	0.7710	77.10%
P-glycoprotein substrate	-	0.8313	83.13%
CYP3A4 substrate	+	0.5131	51.31%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8277	82.77%
CYP3A4 inhibition	-	0.7992	79.92%
CYP2C9 inhibition	-	0.6812	68.12%
CYP2C19 inhibition	-	0.7104	71.04%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	-	0.6912	69.12%
CYP2C8 inhibition	-	0.7202	72.02%
CYP inhibitory promiscuity	-	0.6039	60.39%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7817	78.17%
Carcinogenicity (trinary)	Non-required	0.5827	58.27%
Eye corrosion	-	0.9534	95.34%
Eye irritation	-	0.9390	93.90%
Skin irritation	-	0.8463	84.63%
Skin corrosion	-	0.9306	93.06%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7357	73.57%
Micronuclear	-	0.6326	63.26%
Hepatotoxicity	+	0.7086	70.86%
skin sensitisation	-	0.5942	59.42%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7894	78.94%
Acute Oral Toxicity (c)	III	0.6247	62.47%
Estrogen receptor binding	+	0.6402	64.02%
Androgen receptor binding	+	0.5420	54.20%
Thyroid receptor binding	+	0.6143	61.43%
Glucocorticoid receptor binding	+	0.6319	63.19%
Aromatase binding	+	0.5721	57.21%
PPAR gamma	-	0.5784	57.84%
Honey bee toxicity	-	0.9403	94.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7450	74.50%
Fish aquatic toxicity	+	0.9655	96.55%

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	97.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.87%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.86%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.19%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.10%	93.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.86%	95.56%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.67%	92.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.56%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.55%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.61%	85.30%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.96%	99.17%

Plants that contains it

• Blumea obliqua

Cross-Links

• PubChem: 101995251
• LOTUS: LTS0217882
• wikiData: Q105150107