2-Cyclopropylthiophene

Details

• Internal ID: 9a4e3c1a-a315-4014-a7a9-0300765db9e8
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-cyclopropylthiophene
• SMILES (Canonical): C1CC1C2=CC=CS2
• SMILES (Isomeric): C1CC1C2=CC=CS2
• InChI: InChI=1S/C7H8S/c1-2-7(8-5-1)6-3-4-6/h1-2,5-6H,3-4H2
• InChI Key: MDWWPRNUHKMQCT-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₈S
• Molecular Weight: 124.21 g/mol
• Exact Mass: 124.03467143 g/mol
• Topological Polar Surface Area (TPSA): 28.20 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 29481-22-9
• Thiophene, 2-cyclopropyl-
• cyclopropylthiophene
• 2-cyclopropyl-thiophene
• 2-(Cyclopropyl)thiophene
• SCHEMBL497608
• DTXSID60342251
• MDWWPRNUHKMQCT-UHFFFAOYSA-N
• EN300-114466

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.7342	73.42%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4613	46.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9692	96.92%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9435	94.35%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.9760	97.60%
CYP3A4 substrate	-	0.7132	71.32%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.3622	36.22%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.6176	61.76%
CYP2C19 inhibition	+	0.5815	58.15%
CYP2D6 inhibition	-	0.7662	76.62%
CYP1A2 inhibition	-	0.5388	53.88%
CYP2C8 inhibition	-	0.9514	95.14%
CYP inhibitory promiscuity	+	0.7661	76.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Danger	0.3793	37.93%
Eye corrosion	+	0.7886	78.86%
Eye irritation	+	0.9640	96.40%
Skin irritation	+	0.7140	71.40%
Skin corrosion	-	0.8804	88.04%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5760	57.60%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.6175	61.75%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8124	81.24%
Acute Oral Toxicity (c)	III	0.6476	64.76%
Estrogen receptor binding	-	0.8634	86.34%
Androgen receptor binding	-	0.8546	85.46%
Thyroid receptor binding	-	0.8374	83.74%
Glucocorticoid receptor binding	-	0.8025	80.25%
Aromatase binding	-	0.8565	85.65%
PPAR gamma	-	0.7957	79.57%
Honey bee toxicity	-	0.9736	97.36%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.8600	86.00%
Fish aquatic toxicity	+	0.8388	83.88%

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	88.18%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	82.05%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	81.91%	95.93%

Plants that contains it

• Cyperus rotundus

Cross-Links

• PubChem: 580132
• NPASS: NPC104509
• LOTUS: LTS0194577
• wikiData: Q82112899