3-Sulfonatosulfanylprop-1-ene

Details

• Internal ID: 3a6c502f-4ed7-4b88-a710-9605bf547964
• Taxonomy: Organic acids and derivatives > Organic thiosulfuric acids and derivatives > S-alkyl thiosulfates
• IUPAC Name: 3-sulfonatosulfanylprop-1-ene
• SMILES (Canonical): C=CCSS(=O)(=O)[O-]
• SMILES (Isomeric): C=CCSS(=O)(=O)[O-]
• InChI: InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2H,1,3H2,(H,4,5,6)/p-1
• InChI Key: XYSGBMFRWBTULR-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₅O₃S₂-
• Molecular Weight: 153.20 g/mol
• Exact Mass: 152.96801136 g/mol
• Topological Polar Surface Area (TPSA): 90.90 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.37
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6951	69.51%
Caco-2	-	0.5927	59.27%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Mitochondria	0.4252	42.52%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.9520	95.20%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9601	96.01%
P-glycoprotein inhibitior	-	0.9832	98.32%
P-glycoprotein substrate	-	0.9865	98.65%
CYP3A4 substrate	-	0.7165	71.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8149	81.49%
CYP3A4 inhibition	-	0.9485	94.85%
CYP2C9 inhibition	-	0.6657	66.57%
CYP2C19 inhibition	-	0.6592	65.92%
CYP2D6 inhibition	-	0.8903	89.03%
CYP1A2 inhibition	-	0.6949	69.49%
CYP2C8 inhibition	-	0.9564	95.64%
CYP inhibitory promiscuity	-	0.8613	86.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7585	75.85%
Carcinogenicity (trinary)	Non-required	0.6305	63.05%
Eye corrosion	+	0.8425	84.25%
Eye irritation	+	0.8771	87.71%
Skin irritation	+	0.5682	56.82%
Skin corrosion	+	0.8426	84.26%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8229	82.29%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.5319	53.19%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6142	61.42%
Acute Oral Toxicity (c)	III	0.5558	55.58%
Estrogen receptor binding	-	0.7793	77.93%
Androgen receptor binding	-	0.9133	91.33%
Thyroid receptor binding	-	0.7121	71.21%
Glucocorticoid receptor binding	-	0.8280	82.80%
Aromatase binding	-	0.8533	85.33%
PPAR gamma	-	0.7685	76.85%
Honey bee toxicity	+	0.5537	55.37%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9725	97.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.38%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.84%	91.24%
CHEMBL4040	P28482	MAP kinase ERK2	81.41%	83.82%
CHEMBL2581	P07339	Cathepsin D	81.25%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.99%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.00%	96.00%

Plants that contains it

• Allium sativum
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 59479946
• NPASS: NPC25317