4-[5-[5-[2-[5-[5-[4-(3-Methylbutanoyloxy)but-1-ynyl]thiophen-2-yl]thiophen-2-yl]ethyl]thiophen-2-yl]thiophen-2-yl]but-3-ynyl 3-methylbutanoate

Details

• Internal ID: 0681f9d9-5735-4cbd-ab5a-43055bdce9c8
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 4-[5-[5-[2-[5-[5-[4-(3-methylbutanoyloxy)but-1-ynyl]thiophen-2-yl]thiophen-2-yl]ethyl]thiophen-2-yl]thiophen-2-yl]but-3-ynyl 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCCC#CC1=CC=C(S1)C2=CC=C(S2)CCC3=CC=C(S3)C4=CC=C(S4)C#CCCOC(=O)CC(C)C
• SMILES (Isomeric): CC(C)CC(=O)OCCC#CC1=CC=C(S1)C2=CC=C(S2)CCC3=CC=C(S3)C4=CC=C(S4)C#CCCOC(=O)CC(C)C
• InChI: InChI=1S/C36H38O4S4/c1-25(2)23-35(37)39-21-7-5-9-27-13-17-31(41-27)33-19-15-29(43-33)11-12-30-16-20-34(44-30)32-18-14-28(42-32)10-6-8-22-40-36(38)24-26(3)4/h13-20,25-26H,7-8,11-12,21-24H2,1-4H3
• InChI Key: MFFKQYJGXRJRAX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₃₈O₄S₄
• Molecular Weight: 663.00 g/mol
• Exact Mass: 662.16529438 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 9.71
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9659	96.59%
Caco-2	-	0.8413	84.13%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8718	87.18%
OATP2B1 inhibitior	+	0.5742	57.42%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9498	94.98%
P-glycoprotein inhibitior	+	0.8128	81.28%
P-glycoprotein substrate	-	0.8016	80.16%
CYP3A4 substrate	+	0.5584	55.84%
CYP2C9 substrate	-	0.7846	78.46%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.7498	74.98%
CYP2C9 inhibition	-	0.5671	56.71%
CYP2C19 inhibition	+	0.5068	50.68%
CYP2D6 inhibition	-	0.8696	86.96%
CYP1A2 inhibition	-	0.6645	66.45%
CYP2C8 inhibition	+	0.5161	51.61%
CYP inhibitory promiscuity	-	0.5084	50.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7643	76.43%
Carcinogenicity (trinary)	Non-required	0.5958	59.58%
Eye corrosion	-	0.9385	93.85%
Eye irritation	-	0.9129	91.29%
Skin irritation	-	0.8770	87.70%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7918	79.18%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5104	51.04%
skin sensitisation	-	0.7814	78.14%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5281	52.81%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5535	55.35%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	+	0.8338	83.38%
Androgen receptor binding	+	0.8110	81.10%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	+	0.7168	71.68%
Aromatase binding	+	0.5782	57.82%
PPAR gamma	+	0.6739	67.39%
Honey bee toxicity	-	0.9209	92.09%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5950	59.50%
Fish aquatic toxicity	+	0.9966	99.66%

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	94.08%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.37%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.53%	86.33%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	86.89%	92.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.38%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.73%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	83.34%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.69%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.22%	90.71%

Plants that contains it

• Arctotis aspera
• Montanoa speciosa
• Tridax procumbens

Cross-Links

• PubChem: 163192792
• LOTUS: LTS0143640
• wikiData: Q105222892