1-[(S)-propylsulfinyl]sulfanylpropane

Details

• Internal ID: 60b53dbb-e97d-4c88-a7e5-d7eb5f18fc7f
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-[(S)-propylsulfinyl]sulfanylpropane
• SMILES (Canonical): CCCSS(=O)CCC
• SMILES (Isomeric): CCCS[S@](=O)CCC
• InChI: InChI=1S/C6H14OS2/c1-3-5-8-9(7)6-4-2/h3-6H2,1-2H3/t9-/m0/s1
• InChI Key: XPRZAEWSYWTDSQ-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄OS₂
• Molecular Weight: 166.30 g/mol
• Exact Mass: 166.04860741 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 2.20
• 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	+	0.9799	97.99%
Caco-2	+	0.9458	94.58%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.4194	41.94%
OATP2B1 inhibitior	-	0.8445	84.45%
OATP1B1 inhibitior	+	0.9513	95.13%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9129	91.29%
P-glycoprotein inhibitior	-	0.9716	97.16%
P-glycoprotein substrate	-	0.9424	94.24%
CYP3A4 substrate	-	0.6887	68.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7903	79.03%
CYP3A4 inhibition	-	0.9250	92.50%
CYP2C9 inhibition	-	0.7386	73.86%
CYP2C19 inhibition	-	0.7539	75.39%
CYP2D6 inhibition	-	0.9007	90.07%
CYP1A2 inhibition	-	0.7692	76.92%
CYP2C8 inhibition	-	0.8916	89.16%
CYP inhibitory promiscuity	-	0.7472	74.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5996	59.96%
Carcinogenicity (trinary)	Non-required	0.6351	63.51%
Eye corrosion	+	0.6094	60.94%
Eye irritation	+	0.9714	97.14%
Skin irritation	-	0.7061	70.61%
Skin corrosion	-	0.7145	71.45%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5821	58.21%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5750	57.50%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7439	74.39%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	+	0.6495	64.95%
Acute Oral Toxicity (c)	III	0.4781	47.81%
Estrogen receptor binding	-	0.8969	89.69%
Androgen receptor binding	-	0.8306	83.06%
Thyroid receptor binding	-	0.6932	69.32%
Glucocorticoid receptor binding	-	0.9321	93.21%
Aromatase binding	-	0.8771	87.71%
PPAR gamma	-	0.8677	86.77%
Honey bee toxicity	-	0.7532	75.32%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9055	90.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.99%	96.95%

Plants that contains it

• Allium cepa

Cross-Links

• PubChem: 92144476
• LOTUS: LTS0141367
• wikiData: Q105338973