nPropyl-SS(O)-Propenyl

Details

• Internal ID: 1e7b26b9-df23-4866-a35f-133f8332ab71
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-[(E)-prop-1-enyl]sulfinylsulfanylpropane
• SMILES (Canonical): CCCSS(=O)C=CC
• SMILES (Isomeric): CCCSS(=O)/C=C/C
• InChI: InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4+
• InChI Key: PQPRIQKDDOEUMO-GQCTYLIASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂OS₂
• Molecular Weight: 164.30 g/mol
• Exact Mass: 164.03295735 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• SCHEMBL7026418
• SCHEMBL7026423
• DTXSID501274047
• S-Propyl (1E)-1-propene-1-sulfinothioate
• 143063-27-8

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.8406	84.06%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.3707	37.07%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9028	90.28%
P-glycoprotein inhibitior	-	0.9799	97.99%
P-glycoprotein substrate	-	0.9365	93.65%
CYP3A4 substrate	-	0.6771	67.71%
CYP2C9 substrate	-	0.6021	60.21%
CYP2D6 substrate	-	0.8452	84.52%
CYP3A4 inhibition	-	0.9391	93.91%
CYP2C9 inhibition	-	0.6932	69.32%
CYP2C19 inhibition	-	0.6946	69.46%
CYP2D6 inhibition	-	0.8888	88.88%
CYP1A2 inhibition	-	0.6502	65.02%
CYP2C8 inhibition	-	0.9599	95.99%
CYP inhibitory promiscuity	-	0.6467	64.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6296	62.96%
Carcinogenicity (trinary)	Non-required	0.5943	59.43%
Eye corrosion	+	0.6729	67.29%
Eye irritation	+	0.9414	94.14%
Skin irritation	-	0.5932	59.32%
Skin corrosion	-	0.6541	65.41%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6218	62.18%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.5465	54.65%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.4603	46.03%
Acute Oral Toxicity (c)	III	0.5243	52.43%
Estrogen receptor binding	-	0.8807	88.07%
Androgen receptor binding	-	0.8266	82.66%
Thyroid receptor binding	-	0.6232	62.32%
Glucocorticoid receptor binding	-	0.8616	86.16%
Aromatase binding	-	0.8081	80.81%
PPAR gamma	-	0.8504	85.04%
Honey bee toxicity	-	0.7449	74.49%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9134	91.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.79%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.40%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	84.00%	83.82%
CHEMBL2581	P07339	Cathepsin D	83.23%	98.95%

Plants that contains it

• Allium schoenoprasum

Cross-Links

• PubChem: 58219322
• LOTUS: LTS0267562
• wikiData: Q105213336