trans-3,5-Diethyl-1,2,4-trithiolane

Details

• Internal ID: 5426adcc-4e17-459c-a4ed-a7fe03e95607
• Taxonomy: Organoheterocyclic compounds > Trithiolanes
• IUPAC Name: (3R,5R)-3,5-diethyl-1,2,4-trithiolane
• SMILES (Canonical): CCC1SC(SS1)CC
• SMILES (Isomeric): CC[C@@H]1S[C@H](SS1)CC
• InChI: InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
• InChI Key: WQXXXHMEBYGSBG-PHDIDXHHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂S₃
• Molecular Weight: 180.40 g/mol
• Exact Mass: 180.01011390 g/mol
• Topological Polar Surface Area (TPSA): 75.90 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• UNII-H276S1B73A
• 3,5-Diethyl-1,2,4-trithiolane, (E)-
• H276S1B73A
• FEMA No. 4030, E-
• 1,2,4-Trithiolane, 3,5-diethyl-, trans-
• 38348-26-4
• 1,2,4-Trithiolane, 3,5-diethyl-, (3R,5R)-rel-
• (+/-)-3,5-Diethyl-1,2,4-trithiolane, (E)-
• SCHEMBL7069635
• WQXXXHMEBYGSBG-PHDIDXHHSA-N
• FEMA NO. 4030, TRANS-
• trans-3,5-Diethyl-1,2,4,-trithiolane
• 3alpha,5beta-Diethyl-1,2,4-trithiolane
• J3.604.142K
• 3,5-DIETHYL-1,2,4-TRITHIOLANE, TRANS-
• Q27279542
• (+/-)-3,5-DIETHYL-1,2,4-TRITHIOLANE, TRANS-
• FEMA NO. 4094, 3,5-DIETHYL-1,2,4-TRITHIOLANE, TRANS-
• FEMA NO. 4297, 3,5-DIETHYL-1,2,4-TRITHIOLANE, TRANS-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.5991	59.91%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4586	45.86%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9671	96.71%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9338	93.38%
P-glycoprotein inhibitior	-	0.9766	97.66%
P-glycoprotein substrate	-	0.9513	95.13%
CYP3A4 substrate	-	0.7535	75.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7890	78.90%
CYP3A4 inhibition	-	0.8540	85.40%
CYP2C9 inhibition	-	0.5896	58.96%
CYP2C19 inhibition	-	0.5204	52.04%
CYP2D6 inhibition	-	0.7755	77.55%
CYP1A2 inhibition	-	0.6365	63.65%
CYP2C8 inhibition	-	0.9754	97.54%
CYP inhibitory promiscuity	+	0.6683	66.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5177	51.77%
Eye corrosion	+	0.5680	56.80%
Eye irritation	+	0.9828	98.28%
Skin irritation	+	0.5147	51.47%
Skin corrosion	-	0.8684	86.84%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7590	75.90%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.5522	55.22%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6538	65.38%
Acute Oral Toxicity (c)	III	0.6104	61.04%
Estrogen receptor binding	-	0.8195	81.95%
Androgen receptor binding	-	0.9221	92.21%
Thyroid receptor binding	-	0.7335	73.35%
Glucocorticoid receptor binding	-	0.9328	93.28%
Aromatase binding	-	0.8808	88.08%
PPAR gamma	-	0.8424	84.24%
Honey bee toxicity	-	0.8349	83.49%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9146	91.46%

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	91.20%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.86%	97.25%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 6432398
• NPASS: NPC192893