3-But-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine

Details

• Internal ID: 9020d976-90ff-4d51-94ce-e00f6ff4a955
• Taxonomy: Organoheterocyclic compounds > Dithiins
• IUPAC Name: 3-but-3-en-1-ynyl-6-pent-3-en-1-ynyldithiine
• SMILES (Canonical): CC=CC#CC1=CC=C(SS1)C#CC=C
• SMILES (Isomeric): CC=CC#CC1=CC=C(SS1)C#CC=C
• InChI: InChI=1S/C13H10S2/c1-3-5-7-9-13-11-10-12(14-15-13)8-6-4-2/h3-5,10-11H,2H2,1H3
• InChI Key: BRNWZEWZQOZQCQ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀S₂
• Molecular Weight: 230.40 g/mol
• Exact Mass: 230.02239267 g/mol
• Topological Polar Surface Area (TPSA): 50.60 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9825	98.25%
Caco-2	+	0.6688	66.88%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3971	39.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8776	87.76%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7434	74.34%
P-glycoprotein inhibitior	-	0.9325	93.25%
P-glycoprotein substrate	-	0.9499	94.99%
CYP3A4 substrate	-	0.6446	64.46%
CYP2C9 substrate	+	0.8099	80.99%
CYP2D6 substrate	-	0.8234	82.34%
CYP3A4 inhibition	-	0.5475	54.75%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	-	0.5141	51.41%
CYP2D6 inhibition	-	0.8224	82.24%
CYP1A2 inhibition	+	0.5598	55.98%
CYP2C8 inhibition	-	0.8349	83.49%
CYP inhibitory promiscuity	+	0.7427	74.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5919	59.19%
Carcinogenicity (trinary)	Non-required	0.5633	56.33%
Eye corrosion	-	0.5547	55.47%
Eye irritation	+	0.9145	91.45%
Skin irritation	+	0.6005	60.05%
Skin corrosion	-	0.6599	65.99%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6151	61.51%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	+	0.6178	61.78%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5218	52.18%
Acute Oral Toxicity (c)	III	0.4604	46.04%
Estrogen receptor binding	-	0.5167	51.67%
Androgen receptor binding	-	0.7667	76.67%
Thyroid receptor binding	+	0.6944	69.44%
Glucocorticoid receptor binding	+	0.7858	78.58%
Aromatase binding	+	0.7465	74.65%
PPAR gamma	+	0.7671	76.71%
Honey bee toxicity	-	0.8460	84.60%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9595	95.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.62%	83.57%
CHEMBL4040	P28482	MAP kinase ERK2	88.16%	83.82%
CHEMBL2487	P05067	Beta amyloid A4 protein	85.75%	96.74%
CHEMBL221	P23219	Cyclooxygenase-1	83.34%	90.17%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.29%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.64%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.36%	95.56%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	81.24%	96.42%
CHEMBL1951	P21397	Monoamine oxidase A	80.58%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	80.16%	94.73%

Plants that contains it

• Lepidaploa cotoneaster

Cross-Links

• PubChem: 162859647
• LOTUS: LTS0065341
• wikiData: Q104944938