(4S,7S)-4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane

Details

• Internal ID: 90133192-4b4e-426e-b75d-26a11fbcd0a7
• Taxonomy: Organosulfur compounds > Organic trisulfides
• IUPAC Name: (4S,7S)-4-methyl-7-(2-methylpropyl)-1,2,3,5,6-pentathiepane
• SMILES (Canonical): CC1SSC(SSS1)CC(C)C
• SMILES (Isomeric): C[C@H]1SS[C@@H](SSS1)CC(C)C
• InChI: InChI=1S/C7H14S5/c1-5(2)4-7-10-8-6(3)9-12-11-7/h5-7H,4H2,1-3H3/t6-,7-/m0/s1
• InChI Key: SDELMBSOFOANON-BQBZGAKWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄S₅
• Molecular Weight: 258.50 g/mol
• Exact Mass: 257.96990631 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 5.13
• H-Bond Acceptor: 5
• 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	+	0.9790	97.90%
Caco-2	-	0.5975	59.75%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4313	43.13%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9341	93.41%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9505	95.05%
P-glycoprotein inhibitior	-	0.9550	95.50%
P-glycoprotein substrate	-	0.8159	81.59%
CYP3A4 substrate	-	0.6464	64.64%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7727	77.27%
CYP3A4 inhibition	-	0.8579	85.79%
CYP2C9 inhibition	-	0.7038	70.38%
CYP2C19 inhibition	-	0.7321	73.21%
CYP2D6 inhibition	-	0.8298	82.98%
CYP1A2 inhibition	-	0.6832	68.32%
CYP2C8 inhibition	-	0.9842	98.42%
CYP inhibitory promiscuity	-	0.6943	69.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5000	50.00%
Carcinogenicity (trinary)	Non-required	0.5259	52.59%
Eye corrosion	+	0.4573	45.73%
Eye irritation	+	0.7351	73.51%
Skin irritation	-	0.5416	54.16%
Skin corrosion	-	0.8065	80.65%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7523	75.23%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	+	0.4923	49.23%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7149	71.49%
Acute Oral Toxicity (c)	III	0.4604	46.04%
Estrogen receptor binding	-	0.8011	80.11%
Androgen receptor binding	-	0.9051	90.51%
Thyroid receptor binding	-	0.6346	63.46%
Glucocorticoid receptor binding	-	0.9220	92.20%
Aromatase binding	-	0.8001	80.01%
PPAR gamma	-	0.8732	87.32%
Honey bee toxicity	-	0.7981	79.81%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9260	92.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.93%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.02%	97.29%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	85.54%	92.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.03%	97.23%
CHEMBL1907	P15144	Aminopeptidase N	81.32%	93.31%
CHEMBL2996	Q05655	Protein kinase C delta	81.12%	97.79%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.04%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162882744
• LOTUS: LTS0007494
• wikiData: Q105250599