2-Ethylthiophene

Details

• Internal ID: 5b46d512-f7fb-48be-a6b6-317fcd7afbcd
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-ethylthiophene
• InChI: InChI=1S/C6H8S/c1-2-6-4-3-5-7-6/h3-5H,2H2,1H3
• InChI Key: JCCCMAAJYSNBPR-UHFFFAOYSA-N
• Popularity: 137 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈S
• Molecular Weight: 112.19 g/mol
• Exact Mass: 112.03467143 g/mol
• Topological Polar Surface Area (TPSA): 28.20 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 872-55-9
• Thiophene, 2-ethyl-
• EINECS 212-830-2
• E5616Q8745
• DTXSID90862452
• RefChem:472043
• DTXCID40811213
• 212-830-2
• o-Ethylthiophene
• MFCD00005461
• 2-ethyl-thiophene
• ETHYLTHIOPHENE
• UNII-E5616Q8745
• 2-Ethylthiophene, 97%
• SCHEMBL55039
• SCHEMBL91161
• SCHEMBL126623
• SCHEMBL127120
• SCHEMBL152682
• SCHEMBL788144
• orb2893648
• SCHEMBL2065430
• SCHEMBL4973682
• SCHEMBL5388932
• SCHEMBL6011843
• 2-Ethylthiophene; 2-ethylthiophene
• 2-Ethylthiophene, analytical standard
• AKOS005257557
• CS-W013654
• FE34625
• MSK170716-100M
• AC-16553
• SY048489
• DB-056989
• E0380
• NS00042593
• EN300-21167
• D90498
• 2-Ethylthiophene Solution in Methanol, 100ug/mL
• F317925
• Q27276886
• F0001-2170

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.9059	90.59%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.4858	48.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9214	92.14%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9385	93.85%
P-glycoprotein inhibitior	-	0.9908	99.08%
P-glycoprotein substrate	-	0.9789	97.89%
CYP3A4 substrate	-	0.7608	76.08%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.6902	69.02%
CYP3A4 inhibition	-	0.9460	94.60%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.6056	60.56%
CYP2D6 inhibition	-	0.7120	71.20%
CYP1A2 inhibition	-	0.5655	56.55%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	+	0.7694	76.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Warning	0.4923	49.23%
Eye corrosion	+	0.9264	92.64%
Eye irritation	+	0.9841	98.41%
Skin irritation	+	0.7954	79.54%
Skin corrosion	-	0.8421	84.21%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6359	63.59%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.8801	88.01%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6948	69.48%
Acute Oral Toxicity (c)	III	0.8775	87.75%
Estrogen receptor binding	-	0.9344	93.44%
Androgen receptor binding	-	0.9093	90.93%
Thyroid receptor binding	-	0.8684	86.84%
Glucocorticoid receptor binding	-	0.8317	83.17%
Aromatase binding	-	0.8240	82.40%
PPAR gamma	-	0.8503	85.03%
Honey bee toxicity	-	0.9817	98.17%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.8844	88.44%

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	89.80%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.43%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.10%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.01%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.31%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.12%	97.25%

Plants that contains it

• Allium sativum
• Psidium guajava

Cross-Links

• PubChem: 13388
• NPASS: NPC79072
• LOTUS: LTS0066895
• wikiData: Q27276886