4-[5-(5-Methylthiophen-2-yl)thiophen-2-yl]but-3-yne-1,2-diol

Details

• Internal ID: f8084563-1244-4ca2-b96e-8650fc498394
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yne-1,2-diol
• SMILES (Canonical): CC1=CC=C(S1)C2=CC=C(S2)C#CC(CO)O
• SMILES (Isomeric): CC1=CC=C(S1)C2=CC=C(S2)C#CC(CO)O
• InChI: InChI=1S/C13H12O2S2/c1-9-2-6-12(16-9)13-7-5-11(17-13)4-3-10(15)8-14/h2,5-7,10,14-15H,8H2,1H3
• InChI Key: CYTRJSRDAYCCBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₂S₂
• Molecular Weight: 264.40 g/mol
• Exact Mass: 264.02787197 g/mol
• Topological Polar Surface Area (TPSA): 96.90 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9705	97.05%
Caco-2	-	0.7486	74.86%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7061	70.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9489	94.89%
OATP1B3 inhibitior	+	0.9371	93.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6692	66.92%
P-glycoprotein inhibitior	-	0.9778	97.78%
P-glycoprotein substrate	-	0.9145	91.45%
CYP3A4 substrate	-	0.5977	59.77%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.7823	78.23%
CYP3A4 inhibition	-	0.8351	83.51%
CYP2C9 inhibition	-	0.7033	70.33%
CYP2C19 inhibition	-	0.6846	68.46%
CYP2D6 inhibition	-	0.8876	88.76%
CYP1A2 inhibition	-	0.6572	65.72%
CYP2C8 inhibition	-	0.7988	79.88%
CYP inhibitory promiscuity	+	0.5395	53.95%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7617	76.17%
Carcinogenicity (trinary)	Non-required	0.4768	47.68%
Eye corrosion	-	0.9365	93.65%
Eye irritation	-	0.9345	93.45%
Skin irritation	-	0.6933	69.33%
Skin corrosion	-	0.8837	88.37%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3878	38.78%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	-	0.5162	51.62%
skin sensitisation	-	0.6119	61.19%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8402	84.02%
Acute Oral Toxicity (c)	III	0.4876	48.76%
Estrogen receptor binding	-	0.4789	47.89%
Androgen receptor binding	+	0.5789	57.89%
Thyroid receptor binding	+	0.5143	51.43%
Glucocorticoid receptor binding	+	0.7237	72.37%
Aromatase binding	+	0.6542	65.42%
PPAR gamma	+	0.6448	64.48%
Honey bee toxicity	-	0.9582	95.82%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.6982	69.82%

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	93.99%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.74%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.38%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.52%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.11%	85.30%

Plants that contains it

• Nassauvia revoluta

Cross-Links

• PubChem: 14186844
• LOTUS: LTS0251672
• wikiData: Q104972557