1-[(S)-methylsulfinyl]sulfanylbutane

Details

• Internal ID: 4e5bddeb-a961-4797-a633-c1b7f6b50cc9
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-[(S)-methylsulfinyl]sulfanylbutane
• SMILES (Canonical): CCCCSS(=O)C
• SMILES (Isomeric): CCCCS[S@](=O)C
• InChI: InChI=1S/C5H12OS2/c1-3-4-5-7-8(2)6/h3-5H2,1-2H3/t8-/m0/s1
• InChI Key: CNIVRPRPTZFKJH-QMMMGPOBSA-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: 1.20
• 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	+	0.9808	98.08%
Caco-2	+	0.8999	89.99%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5263	52.63%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9459	94.59%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9401	94.01%
P-glycoprotein inhibitior	-	0.9846	98.46%
P-glycoprotein substrate	-	0.9245	92.45%
CYP3A4 substrate	-	0.6685	66.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7903	79.03%
CYP3A4 inhibition	-	0.9786	97.86%
CYP2C9 inhibition	-	0.7599	75.99%
CYP2C19 inhibition	-	0.7412	74.12%
CYP2D6 inhibition	-	0.9010	90.10%
CYP1A2 inhibition	-	0.7019	70.19%
CYP2C8 inhibition	-	0.9591	95.91%
CYP inhibitory promiscuity	-	0.8436	84.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5896	58.96%
Carcinogenicity (trinary)	Non-required	0.6920	69.20%
Eye corrosion	+	0.5432	54.32%
Eye irritation	+	0.9745	97.45%
Skin irritation	-	0.6090	60.90%
Skin corrosion	-	0.7148	71.48%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7891	78.91%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	+	0.4914	49.14%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.6642	66.42%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.7724	77.24%
Acute Oral Toxicity (c)	III	0.4890	48.90%
Estrogen receptor binding	-	0.8705	87.05%
Androgen receptor binding	-	0.8217	82.17%
Thyroid receptor binding	-	0.7393	73.93%
Glucocorticoid receptor binding	-	0.8906	89.06%
Aromatase binding	-	0.8739	87.39%
PPAR gamma	-	0.8962	89.62%
Honey bee toxicity	-	0.8959	89.59%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8401	84.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.86%	85.94%
CHEMBL1978	P11511	Cytochrome P450 19A1	83.96%	91.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.41%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.22%	96.95%

Plants that contains it

• Allium siculum

Cross-Links

• PubChem: 163049202
• LOTUS: LTS0036655
• wikiData: Q104965882