2-(4-Thiophen-2-ylbut-1-en-3-ynyl)oxan-3-ol

Details

• Internal ID: f29ed29e-d064-4468-a3c0-d305dfbd1b0a
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-(4-thiophen-2-ylbut-1-en-3-ynyl)oxan-3-ol
• SMILES (Canonical): C1CC(C(OC1)C=CC#CC2=CC=CS2)O
• SMILES (Isomeric): C1CC(C(OC1)C=CC#CC2=CC=CS2)O
• InChI: InChI=1S/C13H14O2S/c14-12-7-3-9-15-13(12)8-2-1-5-11-6-4-10-16-11/h2,4,6,8,10,12-14H,3,7,9H2
• InChI Key: APPVSDMVOGIMTD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₂S
• Molecular Weight: 234.32 g/mol
• Exact Mass: 234.07145086 g/mol
• Topological Polar Surface Area (TPSA): 57.70 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9776	97.76%
Caco-2	-	0.6672	66.72%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7738	77.38%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9245	92.45%
P-glycoprotein inhibitior	-	0.9369	93.69%
P-glycoprotein substrate	-	0.8964	89.64%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	+	0.8038	80.38%
CYP2D6 substrate	-	0.7419	74.19%
CYP3A4 inhibition	-	0.9325	93.25%
CYP2C9 inhibition	-	0.8534	85.34%
CYP2C19 inhibition	-	0.6615	66.15%
CYP2D6 inhibition	-	0.8857	88.57%
CYP1A2 inhibition	-	0.6657	66.57%
CYP2C8 inhibition	-	0.7542	75.42%
CYP inhibitory promiscuity	-	0.6464	64.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5061	50.61%
Eye corrosion	-	0.9440	94.40%
Eye irritation	-	0.7915	79.15%
Skin irritation	-	0.6776	67.76%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4151	41.51%
Micronuclear	-	0.7056	70.56%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7227	72.27%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.9284	92.84%
Acute Oral Toxicity (c)	III	0.5987	59.87%
Estrogen receptor binding	-	0.6572	65.72%
Androgen receptor binding	-	0.7866	78.66%
Thyroid receptor binding	+	0.5428	54.28%
Glucocorticoid receptor binding	-	0.5331	53.31%
Aromatase binding	-	0.5613	56.13%
PPAR gamma	+	0.5256	52.56%
Honey bee toxicity	-	0.8581	85.81%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	-	0.5181	51.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.22%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.12%	95.93%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	91.11%	96.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.72%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.76%	86.33%
CHEMBL3438	Q05513	Protein kinase C zeta	82.30%	88.48%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.28%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.62%	92.62%

Plants that contains it

• Artemisia reptans

Cross-Links

• PubChem: 162846000
• LOTUS: LTS0271828
• wikiData: Q104916467