1-[(R)-methylsulfanylsulfinyl]butane

Details

• Internal ID: 99300a33-56dd-4eeb-8ecb-5496634d4a4d
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-[(R)-methylsulfanylsulfinyl]butane
• SMILES (Canonical): CCCCS(=O)SC
• SMILES (Isomeric): CCCC[S@](=O)SC
• InChI: InChI=1S/C5H12OS2/c1-3-4-5-8(6)7-2/h3-5H2,1-2H3/t8-/m1/s1
• InChI Key: FHZCERVLGUGKEY-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₂OS₂
• Molecular Weight: 152.30 g/mol
• Exact Mass: 152.03295735 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9804	98.04%
Caco-2	+	0.8848	88.48%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4809	48.09%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9330	93.30%
P-glycoprotein inhibitior	-	0.9862	98.62%
P-glycoprotein substrate	-	0.8927	89.27%
CYP3A4 substrate	-	0.6713	67.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7903	79.03%
CYP3A4 inhibition	-	0.9725	97.25%
CYP2C9 inhibition	-	0.7742	77.42%
CYP2C19 inhibition	-	0.7489	74.89%
CYP2D6 inhibition	-	0.9047	90.47%
CYP1A2 inhibition	-	0.7155	71.55%
CYP2C8 inhibition	-	0.9174	91.74%
CYP inhibitory promiscuity	-	0.8630	86.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5796	57.96%
Carcinogenicity (trinary)	Non-required	0.7130	71.30%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	0.9403	94.03%
Skin irritation	-	0.6361	63.61%
Skin corrosion	-	0.7599	75.99%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7507	75.07%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5721	57.21%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.6531	65.31%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.7986	79.86%
Acute Oral Toxicity (c)	III	0.5266	52.66%
Estrogen receptor binding	-	0.9021	90.21%
Androgen receptor binding	-	0.8656	86.56%
Thyroid receptor binding	-	0.8245	82.45%
Glucocorticoid receptor binding	-	0.9224	92.24%
Aromatase binding	-	0.9181	91.81%
PPAR gamma	-	0.8911	89.11%
Honey bee toxicity	-	0.9387	93.87%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7209	72.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	86.05%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.43%	96.95%

Plants that contains it

• Allium siculum

Cross-Links

• PubChem: 162872819
• LOTUS: LTS0222627
• wikiData: Q104995535