4-Methylsulfonylhex-3-en-1-ynylbenzene

Details

• Internal ID: a8778269-d5f5-40e9-aded-6c4039bcd4d9
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 4-methylsulfonylhex-3-en-1-ynylbenzene
• InChI: InChI=1S/C13H14O2S/c1-3-13(16(2,14)15)11-7-10-12-8-5-4-6-9-12/h4-6,8-9,11H,3H2,1-2H3
• InChI Key: XJGLGCRZXFLLJD-UHFFFAOYSA-N
• Popularity: 2 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): 42.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.8820	88.20%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Lysosomes	0.3282	32.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9289	92.89%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8046	80.46%
P-glycoprotein inhibitior	-	0.9542	95.42%
P-glycoprotein substrate	-	0.9554	95.54%
CYP3A4 substrate	-	0.6480	64.80%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.7786	77.86%
CYP3A4 inhibition	-	0.9573	95.73%
CYP2C9 inhibition	+	0.5312	53.12%
CYP2C19 inhibition	+	0.6089	60.89%
CYP2D6 inhibition	-	0.8855	88.55%
CYP1A2 inhibition	+	0.5851	58.51%
CYP2C8 inhibition	-	0.7100	71.00%
CYP inhibitory promiscuity	+	0.5672	56.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6355	63.55%
Carcinogenicity (trinary)	Non-required	0.6586	65.86%
Eye corrosion	+	0.4686	46.86%
Eye irritation	-	0.5947	59.47%
Skin irritation	-	0.5542	55.42%
Skin corrosion	-	0.6263	62.63%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5674	56.74%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	+	0.5097	50.97%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.5704	57.04%
Acute Oral Toxicity (c)	III	0.5461	54.61%
Estrogen receptor binding	-	0.5572	55.72%
Androgen receptor binding	-	0.7518	75.18%
Thyroid receptor binding	-	0.5376	53.76%
Glucocorticoid receptor binding	-	0.8189	81.89%
Aromatase binding	+	0.6287	62.87%
PPAR gamma	-	0.8092	80.92%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9911	99.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.03%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.03%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.64%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.78%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.71%	90.17%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	82.61%	96.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.37%	86.33%

Plants that contains it

• Callilepis salicifolia

Cross-Links

• PubChem: 162916439
• LOTUS: LTS0274159
• wikiData: Q105328935