(3S,5R)-3,5-diphenyl-1,2,4-trithiolane

Details

• Internal ID: aa2fc81a-4c6c-4c46-982f-96b2948c09ee
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (3S,5R)-3,5-diphenyl-1,2,4-trithiolane
• SMILES (Canonical): C1=CC=C(C=C1)C2SC(SS2)C3=CC=CC=C3
• SMILES (Isomeric): C1=CC=C(C=C1)[C@@H]2S[C@@H](SS2)C3=CC=CC=C3
• InChI: InChI=1S/C14H12S3/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14+
• InChI Key: PUWFIFCCGDGBGM-OKILXGFUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂S₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.01011390 g/mol
• Topological Polar Surface Area (TPSA): 75.90 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.51
• H-Bond Acceptor: 3
• 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	+	0.9926	99.26%
Caco-2	+	0.8638	86.38%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5815	58.15%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9623	96.23%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5935	59.35%
P-glycoprotein inhibitior	-	0.9128	91.28%
P-glycoprotein substrate	-	0.9898	98.98%
CYP3A4 substrate	-	0.7949	79.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7646	76.46%
CYP3A4 inhibition	-	0.8168	81.68%
CYP2C9 inhibition	+	0.7453	74.53%
CYP2C19 inhibition	+	0.8198	81.98%
CYP2D6 inhibition	-	0.5868	58.68%
CYP1A2 inhibition	+	0.6677	66.77%
CYP2C8 inhibition	-	0.6226	62.26%
CYP inhibitory promiscuity	+	0.9658	96.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6515	65.15%
Carcinogenicity (trinary)	Danger	0.3774	37.74%
Eye corrosion	-	0.8266	82.66%
Eye irritation	+	0.9101	91.01%
Skin irritation	+	0.5155	51.55%
Skin corrosion	-	0.9048	90.48%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6122	61.22%
Micronuclear	-	0.5741	57.41%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.5642	56.42%
Acute Oral Toxicity (c)	III	0.6120	61.20%
Estrogen receptor binding	+	0.8052	80.52%
Androgen receptor binding	-	0.6675	66.75%
Thyroid receptor binding	-	0.6055	60.55%
Glucocorticoid receptor binding	-	0.6974	69.74%
Aromatase binding	+	0.7509	75.09%
PPAR gamma	+	0.8569	85.69%
Honey bee toxicity	-	0.9350	93.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	+	0.9909	99.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.33%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	90.29%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.81%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.27%	94.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	82.47%	91.49%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.41%	91.43%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 154497624
• LOTUS: LTS0106690
• wikiData: Q105215316