Butenylbithiophene

Details

• Internal ID: bb010537-dac4-400c-a9dc-407cf686786e
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 3-but-1-enyl-2-thiophen-2-ylthiophene
• SMILES (Canonical): CCC=CC1=C(SC=C1)C2=CC=CS2
• SMILES (Isomeric): CCC=CC1=C(SC=C1)C2=CC=CS2
• InChI: InChI=1S/C12H12S2/c1-2-3-5-10-7-9-14-12(10)11-6-4-8-13-11/h3-9H,2H2,1H3
• InChI Key: UCQUNOZKVGVRBU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂S₂
• Molecular Weight: 220.40 g/mol
• Exact Mass: 220.03804273 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• SCHEMBL1927599

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.9167	91.67%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5055	50.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8512	85.12%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4680	46.80%
P-glycoprotein inhibitior	-	0.9606	96.06%
P-glycoprotein substrate	-	0.9263	92.63%
CYP3A4 substrate	-	0.6427	64.27%
CYP2C9 substrate	+	0.6124	61.24%
CYP2D6 substrate	-	0.7308	73.08%
CYP3A4 inhibition	-	0.9529	95.29%
CYP2C9 inhibition	+	0.6236	62.36%
CYP2C19 inhibition	+	0.7608	76.08%
CYP2D6 inhibition	-	0.7494	74.94%
CYP1A2 inhibition	+	0.6593	65.93%
CYP2C8 inhibition	-	0.8231	82.31%
CYP inhibitory promiscuity	+	0.9405	94.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.3667	36.67%
Eye corrosion	-	0.8357	83.57%
Eye irritation	+	0.9550	95.50%
Skin irritation	-	0.5269	52.69%
Skin corrosion	-	0.8810	88.10%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4733	47.33%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.7328	73.28%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8162	81.62%
Acute Oral Toxicity (c)	III	0.7846	78.46%
Estrogen receptor binding	+	0.6931	69.31%
Androgen receptor binding	-	0.6464	64.64%
Thyroid receptor binding	-	0.5856	58.56%
Glucocorticoid receptor binding	-	0.5709	57.09%
Aromatase binding	-	0.5445	54.45%
PPAR gamma	-	0.6636	66.36%
Honey bee toxicity	-	0.9635	96.35%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	92.95%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.73%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.30%	85.30%
CHEMBL226	P30542	Adenosine A1 receptor	87.27%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.80%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.76%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	81.49%	94.73%
CHEMBL3568	P29475	Nitric-oxide synthase, brain	80.23%	95.46%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54346500
• LOTUS: LTS0019837
• wikiData: Q105270064