2-Vinylthiophene

Details

• Internal ID: 2e1fb95e-ee7d-4f25-956d-0c9184c46bd5
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-ethenylthiophene
• SMILES (Canonical): C=CC1=CC=CS1
• SMILES (Isomeric): C=CC1=CC=CS1
• InChI: InChI=1S/C6H6S/c1-2-6-4-3-5-7-6/h2-5H,1H2
• InChI Key: ORNUPNRNNSVZTC-UHFFFAOYSA-N
• Popularity: 104 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆S
• Molecular Weight: 110.18 g/mol
• Exact Mass: 110.01902136 g/mol
• Topological Polar Surface Area (TPSA): 28.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 1918-82-7
• 2-ethenylthiophene
• Thiophene, 2-ethenyl-
• Thiophene, ethenyl-
• MFCD00085296
• 2-vinyl-thiophene
• vinyl thiophene
• 2-Vinylthiophene #
• 2-Ethenylthiophene, 9CI
• SCHEMBL36752
• SCHEMBL12304091
• DTXSID50334100
• BAA91882
• LT0128
• AKOS005064376
• AM84662
• CS-W021748
• DS-16733
• SY024253
• EN300-152599
• A880349
• F1967-3023

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.9681	96.81%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4252	42.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9538	95.38%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9335	93.35%
P-glycoprotein inhibitior	-	0.9874	98.74%
P-glycoprotein substrate	-	0.9947	99.47%
CYP3A4 substrate	-	0.7856	78.56%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7632	76.32%
CYP3A4 inhibition	-	0.9405	94.05%
CYP2C9 inhibition	-	0.6274	62.74%
CYP2C19 inhibition	+	0.6067	60.67%
CYP2D6 inhibition	-	0.7711	77.11%
CYP1A2 inhibition	-	0.6248	62.48%
CYP2C8 inhibition	-	0.9589	95.89%
CYP inhibitory promiscuity	+	0.7815	78.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6417	64.17%
Carcinogenicity (trinary)	Warning	0.4448	44.48%
Eye corrosion	+	0.9555	95.55%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8182	81.82%
Skin corrosion	-	0.6847	68.47%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7929	79.29%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.8383	83.83%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7152	71.52%
Acute Oral Toxicity (c)	III	0.6828	68.28%
Estrogen receptor binding	-	0.8363	83.63%
Androgen receptor binding	-	0.9187	91.87%
Thyroid receptor binding	-	0.8486	84.86%
Glucocorticoid receptor binding	-	0.8743	87.43%
Aromatase binding	-	0.8883	88.83%
PPAR gamma	-	0.7568	75.68%
Honey bee toxicity	-	0.9212	92.12%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9698	96.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.46%	93.40%
CHEMBL2581	P07339	Cathepsin D	86.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.26%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.30%	96.09%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 519642
• NPASS: NPC152469