1-Prop-1-enylsulfanylsulfinylbutane

Details

• Internal ID: aee7520d-1abb-4a20-a382-82181369e80d
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-prop-1-enylsulfanylsulfinylbutane
• InChI: InChI=1S/C7H14OS2/c1-3-5-7-10(8)9-6-4-2/h4,6H,3,5,7H2,1-2H3
• InChI Key: ZTYUMOYIYRIPBS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄OS₂
• Molecular Weight: 178.30 g/mol
• Exact Mass: 178.04860741 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.72
• H-Bond Acceptor: 2
• 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	+	0.9862	98.62%
Caco-2	+	0.8991	89.91%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.3984	39.84%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8608	86.08%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9112	91.12%
P-glycoprotein inhibitior	-	0.9788	97.88%
P-glycoprotein substrate	-	0.9036	90.36%
CYP3A4 substrate	-	0.6508	65.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8018	80.18%
CYP3A4 inhibition	-	0.9382	93.82%
CYP2C9 inhibition	-	0.7149	71.49%
CYP2C19 inhibition	-	0.7072	70.72%
CYP2D6 inhibition	-	0.8952	89.52%
CYP1A2 inhibition	-	0.6528	65.28%
CYP2C8 inhibition	-	0.8837	88.37%
CYP inhibitory promiscuity	-	0.7252	72.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5996	59.96%
Carcinogenicity (trinary)	Non-required	0.6601	66.01%
Eye corrosion	+	0.5932	59.32%
Eye irritation	+	0.9134	91.34%
Skin irritation	-	0.5968	59.68%
Skin corrosion	-	0.6569	65.69%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6255	62.55%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.7608	76.08%
Acute Oral Toxicity (c)	III	0.5558	55.58%
Estrogen receptor binding	-	0.8693	86.93%
Androgen receptor binding	-	0.8415	84.15%
Thyroid receptor binding	-	0.6314	63.14%
Glucocorticoid receptor binding	-	0.8206	82.06%
Aromatase binding	-	0.8670	86.70%
PPAR gamma	-	0.7669	76.69%
Honey bee toxicity	-	0.9257	92.57%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9167	91.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.35%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.14%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.57%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.10%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.35%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.87%	92.08%

Plants that contains it

• Allium siculum

Cross-Links

• PubChem: 85381466
• LOTUS: LTS0242597
• wikiData: Q105383371