methylsulfanyl-[(S)-methylsulfanylmethylsulfinyl]sulfanylmethane

Details

• Internal ID: bc1e81d4-b297-4b4b-9eeb-25458a36ae0b
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: methylsulfanyl-[(S)-methylsulfanylmethylsulfinyl]sulfanylmethane
• SMILES (Canonical): CSCSS(=O)CSC
• SMILES (Isomeric): CSCS[S@](=O)CSC
• InChI: InChI=1S/C4H10OS4/c1-6-3-8-9(5)4-7-2/h3-4H2,1-2H3/t9-/m0/s1
• InChI Key: OLGUWIFTRJBTOD-VIFPVBQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₁₀OS₄
• Molecular Weight: 202.40 g/mol
• Exact Mass: 201.96144963 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.02
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9604	96.04%
Caco-2	+	0.7399	73.99%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5172	51.72%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9530	95.30%
P-glycoprotein inhibitior	-	0.9640	96.40%
P-glycoprotein substrate	-	0.9447	94.47%
CYP3A4 substrate	-	0.6448	64.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8354	83.54%
CYP3A4 inhibition	-	0.9293	92.93%
CYP2C9 inhibition	-	0.7318	73.18%
CYP2C19 inhibition	-	0.6871	68.71%
CYP2D6 inhibition	-	0.8879	88.79%
CYP1A2 inhibition	-	0.7240	72.40%
CYP2C8 inhibition	-	0.9059	90.59%
CYP inhibitory promiscuity	-	0.8608	86.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6396	63.96%
Carcinogenicity (trinary)	Non-required	0.6053	60.53%
Eye corrosion	-	0.5711	57.11%
Eye irritation	+	0.9536	95.36%
Skin irritation	-	0.6918	69.18%
Skin corrosion	-	0.7724	77.24%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6681	66.81%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6434	64.34%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.6941	69.41%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.7504	75.04%
Acute Oral Toxicity (c)	III	0.4405	44.05%
Estrogen receptor binding	-	0.8931	89.31%
Androgen receptor binding	-	0.9287	92.87%
Thyroid receptor binding	-	0.7603	76.03%
Glucocorticoid receptor binding	-	0.9059	90.59%
Aromatase binding	-	0.8350	83.50%
PPAR gamma	-	0.8827	88.27%
Honey bee toxicity	-	0.7445	74.45%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.4197	41.97%

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	87.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%

Plants that contains it

• Tulbaghia violacea

Cross-Links

• PubChem: 162884666
• LOTUS: LTS0031039
• wikiData: Q105193970