2-Propylthiophene

Details

• Internal ID: b33ca4e2-ba9d-46ea-9628-65e21e38fbc7
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-propylthiophene
• SMILES (Canonical): CCCC1=CC=CS1
• SMILES (Isomeric): CCCC1=CC=CS1
• InChI: InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
• InChI Key: BTXIJTYYMLCUHI-UHFFFAOYSA-N
• Popularity: 39 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀S
• Molecular Weight: 126.22 g/mol
• Exact Mass: 126.05032149 g/mol
• Topological Polar Surface Area (TPSA): 28.20 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2-n-Propylthiophene
• 1551-27-5
• THIOPHENE, 2-PROPYL-
• Isopropylthiophene
• 2-propyl-thiophene
• C7H10S
• UNII-Y6M897104J
• EINECS 216-288-8
• NSC-82326
• Thiophene,2-propyl-
• Y6M897104J
• Thiophene, propyl-
• 2-n-PROPYL THIOPHENE
• 2-Propyl thiophene
• NSC82326
• 2-Propylthiophene, 97%
• 4-Hydroxy-benzenesulfonamide
• Benzenesulfonamide,4-hydroxy-
• BIDD:GT0385
• SCHEMBL151464
• DTXSID50165810
• MFCD00014533
• NSC 82326
• STL584008
• AKOS005169226
• AS-11284
• A3467
• CS-0138003
• FT-0613238
• P2451
• EN300-114356
• F17557
• J-640138
• J-800142
• W-108023
• Q27294319

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.9080	90.80%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4057	40.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8899	88.99%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9531	95.31%
P-glycoprotein inhibitior	-	0.9905	99.05%
P-glycoprotein substrate	-	0.9528	95.28%
CYP3A4 substrate	-	0.7392	73.92%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.6902	69.02%
CYP3A4 inhibition	-	0.9388	93.88%
CYP2C9 inhibition	-	0.5938	59.38%
CYP2C19 inhibition	+	0.5836	58.36%
CYP2D6 inhibition	-	0.7347	73.47%
CYP1A2 inhibition	+	0.5133	51.33%
CYP2C8 inhibition	-	0.8701	87.01%
CYP inhibitory promiscuity	+	0.7239	72.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Warning	0.4375	43.75%
Eye corrosion	+	0.8176	81.76%
Eye irritation	+	0.9657	96.57%
Skin irritation	+	0.6938	69.38%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6029	60.29%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.7938	79.38%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6123	61.23%
Acute Oral Toxicity (c)	III	0.8024	80.24%
Estrogen receptor binding	-	0.9110	91.10%
Androgen receptor binding	-	0.8834	88.34%
Thyroid receptor binding	-	0.8446	84.46%
Glucocorticoid receptor binding	-	0.7921	79.21%
Aromatase binding	-	0.9091	90.91%
PPAR gamma	-	0.7856	78.56%
Honey bee toxicity	-	0.9806	98.06%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9161	91.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.10%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.31%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.21%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.14%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.06%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	87.99%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	85.07%	95.93%
CHEMBL255	P29275	Adenosine A2b receptor	83.43%	98.59%

Plants that contains it

• Akebia quinata
• Akebia trifoliata

Cross-Links

• PubChem: 73771
• NPASS: NPC181089
• LOTUS: LTS0120602
• wikiData: Q27294319