(5R)-2-(thiophen-2-ylmethylidene)-1,6-dioxaspiro[4.4]non-3-ene

Details

• Internal ID: a1e729b3-ffb0-437b-8fc5-315f110013c2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (5R)-2-(thiophen-2-ylmethylidene)-1,6-dioxaspiro[4.4]non-3-ene
• InChI: InChI=1S/C12H12O2S/c1-3-11(15-8-1)9-10-4-6-12(14-10)5-2-7-13-12/h1,3-4,6,8-9H,2,5,7H2/t12-/m1/s1
• InChI Key: LLZQYUSTIRVCPF-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₂S
• Molecular Weight: 220.29 g/mol
• Exact Mass: 220.05580079 g/mol
• Topological Polar Surface Area (TPSA): 46.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.18
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	+	0.9199	91.99%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4159	41.59%
OATP2B1 inhibitior	-	0.8649	86.49%
OATP1B1 inhibitior	+	0.9059	90.59%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8608	86.08%
P-glycoprotein inhibitior	-	0.9757	97.57%
P-glycoprotein substrate	-	0.9364	93.64%
CYP3A4 substrate	-	0.5211	52.11%
CYP2C9 substrate	+	0.6085	60.85%
CYP2D6 substrate	-	0.7702	77.02%
CYP3A4 inhibition	-	0.9235	92.35%
CYP2C9 inhibition	-	0.8021	80.21%
CYP2C19 inhibition	-	0.5314	53.14%
CYP2D6 inhibition	-	0.8401	84.01%
CYP1A2 inhibition	-	0.5791	57.91%
CYP2C8 inhibition	-	0.8061	80.61%
CYP inhibitory promiscuity	+	0.5602	56.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4442	44.42%
Eye corrosion	-	0.7239	72.39%
Eye irritation	+	0.8784	87.84%
Skin irritation	-	0.6248	62.48%
Skin corrosion	-	0.9075	90.75%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4484	44.84%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5145	51.45%
skin sensitisation	-	0.6962	69.62%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6172	61.72%
Acute Oral Toxicity (c)	III	0.6762	67.62%
Estrogen receptor binding	+	0.6927	69.27%
Androgen receptor binding	-	0.7182	71.82%
Thyroid receptor binding	+	0.5229	52.29%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.4912	49.12%
PPAR gamma	+	0.5297	52.97%
Honey bee toxicity	-	0.9153	91.53%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7911	79.11%

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	92.92%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.70%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.13%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.73%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.34%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.37%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.17%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.09%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.98%	89.00%
CHEMBL2801	Q13557	CaM kinase II delta	81.17%	84.49%
CHEMBL3384	Q16512	Protein kinase N1	80.71%	80.71%

Plants that contains it

• Glebionis coronaria

Cross-Links

• PubChem: 162976279
• LOTUS: LTS0040002
• wikiData: Q105153810