(2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide

Details

• Internal ID: 13b0d08a-2eeb-4fc4-9b28-9ad2df997667
• Taxonomy: Organoheterocyclic compounds > Thianes
• IUPAC Name: (2S,4R)-2-methyl-4-pentylthiane 1,1-dioxide
• InChI: InChI=1S/C11H22O2S/c1-3-4-5-6-11-7-8-14(12,13)10(2)9-11/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
• InChI Key: YQIYUFDLPHPEEO-WDEREUQCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₂S
• Molecular Weight: 218.36 g/mol
• Exact Mass: 218.13405111 g/mol
• Topological Polar Surface Area (TPSA): 42.50 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 2H-Thiopyran, tetrahydro-2-methyl-4-pentyl-, 1,1-dioxide, (2R,4S)-rel-
• 79164-29-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.8856	88.56%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4783	47.83%
OATP2B1 inhibitior	-	0.8456	84.56%
OATP1B1 inhibitior	+	0.9159	91.59%
OATP1B3 inhibitior	+	0.9378	93.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8989	89.89%
P-glycoprotein inhibitior	-	0.9460	94.60%
P-glycoprotein substrate	-	0.7125	71.25%
CYP3A4 substrate	-	0.5427	54.27%
CYP2C9 substrate	+	0.6131	61.31%
CYP2D6 substrate	-	0.7735	77.35%
CYP3A4 inhibition	-	0.9295	92.95%
CYP2C9 inhibition	-	0.7690	76.90%
CYP2C19 inhibition	-	0.6487	64.87%
CYP2D6 inhibition	-	0.8884	88.84%
CYP1A2 inhibition	-	0.7195	71.95%
CYP2C8 inhibition	-	0.8096	80.96%
CYP inhibitory promiscuity	-	0.9151	91.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.7133	71.33%
Eye corrosion	-	0.8118	81.18%
Eye irritation	+	0.6529	65.29%
Skin irritation	-	0.6988	69.88%
Skin corrosion	-	0.6781	67.81%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5198	51.98%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.5682	56.82%
skin sensitisation	-	0.6405	64.05%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6182	61.82%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5464	54.64%
Acute Oral Toxicity (c)	III	0.7082	70.82%
Estrogen receptor binding	-	0.8255	82.55%
Androgen receptor binding	-	0.6310	63.10%
Thyroid receptor binding	-	0.6709	67.09%
Glucocorticoid receptor binding	-	0.8622	86.22%
Aromatase binding	-	0.8282	82.82%
PPAR gamma	-	0.8165	81.65%
Honey bee toxicity	-	0.9453	94.53%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6634	66.34%
Fish aquatic toxicity	+	0.9710	97.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.77%	97.25%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	94.89%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.64%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.21%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	87.41%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.51%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.41%	96.61%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.95%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.59%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.05%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	83.02%	92.50%
CHEMBL1968	P07099	Epoxide hydrolase 1	82.65%	98.57%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.60%	100.00%
CHEMBL299	P17252	Protein kinase C alpha	82.39%	98.03%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.14%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.45%	93.56%
CHEMBL4072	P07858	Cathepsin B	80.01%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163115901
• LOTUS: LTS0064123
• wikiData: Q105352241