1-[(S)-butylsulfinyl]sulfanylbutane

Details

• Internal ID: a5fa83ec-3b15-4dbb-b42e-514e1b38cf4e
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-[(S)-butylsulfinyl]sulfanylbutane
• InChI: InChI=1S/C8H18OS2/c1-3-5-7-10-11(9)8-6-4-2/h3-8H2,1-2H3/t11-/m0/s1
• InChI Key: XSHPYKKTJQSNFE-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈OS₂
• Molecular Weight: 194.40 g/mol
• Exact Mass: 194.07990754 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9835	98.35%
Caco-2	+	0.9241	92.41%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4887	48.87%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.9416	94.16%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8377	83.77%
P-glycoprotein inhibitior	-	0.9679	96.79%
P-glycoprotein substrate	-	0.8957	89.57%
CYP3A4 substrate	-	0.6358	63.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7903	79.03%
CYP3A4 inhibition	-	0.9372	93.72%
CYP2C9 inhibition	-	0.7405	74.05%
CYP2C19 inhibition	-	0.7489	74.89%
CYP2D6 inhibition	-	0.9032	90.32%
CYP1A2 inhibition	-	0.7490	74.90%
CYP2C8 inhibition	-	0.8699	86.99%
CYP inhibitory promiscuity	-	0.7983	79.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5896	58.96%
Carcinogenicity (trinary)	Non-required	0.6714	67.14%
Eye corrosion	+	0.5858	58.58%
Eye irritation	+	0.9685	96.85%
Skin irritation	-	0.6901	69.01%
Skin corrosion	-	0.6586	65.86%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7248	72.48%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5649	56.49%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.7772	77.72%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.7944	79.44%
Acute Oral Toxicity (c)	III	0.5410	54.10%
Estrogen receptor binding	-	0.8777	87.77%
Androgen receptor binding	-	0.7556	75.56%
Thyroid receptor binding	-	0.6197	61.97%
Glucocorticoid receptor binding	-	0.9077	90.77%
Aromatase binding	-	0.8793	87.93%
PPAR gamma	-	0.7546	75.46%
Honey bee toxicity	-	0.8975	89.75%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9545	95.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.98%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.39%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.30%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.79%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.60%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	81.53%	87.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.00%	91.81%

Plants that contains it

• Allium siculum

Cross-Links

• PubChem: 163083476
• LOTUS: LTS0011989
• wikiData: Q105341024