3-Hex-5-en-1,3-diynyl-6-prop-1-ynyldithiine 1-oxide

Details

• Internal ID: 41176d76-6bf1-4696-a9f6-3e75da642a43
• Taxonomy: Organoheterocyclic compounds > Dithiins
• IUPAC Name: 3-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiine 1-oxide
• SMILES (Canonical): CC#CC1=CC=C(SS1=O)C#CC#CC=C
• SMILES (Isomeric): CC#CC1=CC=C(SS1=O)C#CC#CC=C
• InChI: InChI=1S/C13H8OS2/c1-3-5-6-7-9-12-10-11-13(8-4-2)16(14)15-12/h3,10-11H,1H2,2H3
• InChI Key: BSMKHCHYHFVZRI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₈OS₂
• Molecular Weight: 244.30 g/mol
• Exact Mass: 244.00165722 g/mol
• Topological Polar Surface Area (TPSA): 73.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.38
• 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	+	0.9786	97.86%
Caco-2	-	0.5580	55.80%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4554	45.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9131	91.31%
P-glycoprotein inhibitior	-	0.9330	93.30%
P-glycoprotein substrate	-	0.9056	90.56%
CYP3A4 substrate	-	0.5556	55.56%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.5918	59.18%
CYP2C19 inhibition	-	0.5309	53.09%
CYP2D6 inhibition	-	0.8599	85.99%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8945	89.45%
CYP inhibitory promiscuity	-	0.5728	57.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5984	59.84%
Eye corrosion	-	0.8356	83.56%
Eye irritation	-	0.7881	78.81%
Skin irritation	-	0.6697	66.97%
Skin corrosion	-	0.8005	80.05%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7003	70.03%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	-	0.6303	63.03%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7592	75.92%
Acute Oral Toxicity (c)	III	0.5698	56.98%
Estrogen receptor binding	-	0.5876	58.76%
Androgen receptor binding	-	0.5852	58.52%
Thyroid receptor binding	+	0.5890	58.90%
Glucocorticoid receptor binding	+	0.6087	60.87%
Aromatase binding	+	0.6976	69.76%
PPAR gamma	+	0.6639	66.39%
Honey bee toxicity	-	0.7503	75.03%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9390	93.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.90%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.19%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.30%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.82%	85.30%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.18%	93.40%
CHEMBL4040	P28482	MAP kinase ERK2	86.00%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	84.39%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.14%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.96%	96.09%

Plants that contains it

• Ambrosia chamissonis

Cross-Links

• PubChem: 14777884
• LOTUS: LTS0262437
• wikiData: Q104945309