Prop-2-enoxy-propyl-sulfanylidene-lambda4-sulfane

Details

• Internal ID: b4f9995b-3639-4fcb-b5aa-a1a685684410
• Taxonomy: Organosulfur compounds
• IUPAC Name: prop-2-enoxy-propyl-sulfanylidene-lambda4-sulfane
• SMILES (Canonical): CCCS(=S)OCC=C
• SMILES (Isomeric): CCCS(=S)OCC=C
• InChI: InChI=1S/C6H12OS2/c1-3-5-7-9(8)6-4-2/h3H,1,4-6H2,2H3
• InChI Key: LMOYPFJLEKSDTA-UHFFFAOYSA-N
• Popularity: 0 references 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): 60.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 1.59
• 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	+	0.9850	98.50%
Caco-2	+	0.8067	80.67%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.5043	50.43%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9274	92.74%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9437	94.37%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9512	95.12%
CYP3A4 substrate	-	0.6260	62.60%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.7854	78.54%
CYP3A4 inhibition	-	0.9589	95.89%
CYP2C9 inhibition	-	0.7410	74.10%
CYP2C19 inhibition	-	0.6916	69.16%
CYP2D6 inhibition	-	0.8871	88.71%
CYP1A2 inhibition	-	0.7079	70.79%
CYP2C8 inhibition	-	0.8271	82.71%
CYP inhibitory promiscuity	-	0.6450	64.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5549	55.49%
Carcinogenicity (trinary)	Non-required	0.5403	54.03%
Eye corrosion	-	0.5910	59.10%
Eye irritation	+	0.9634	96.34%
Skin irritation	-	0.6646	66.46%
Skin corrosion	-	0.7978	79.78%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6633	66.33%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.5897	58.97%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.8778	87.78%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.8132	81.32%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	-	0.9006	90.06%
Androgen receptor binding	-	0.7712	77.12%
Thyroid receptor binding	-	0.7834	78.34%
Glucocorticoid receptor binding	-	0.8379	83.79%
Aromatase binding	-	0.8523	85.23%
PPAR gamma	-	0.8982	89.82%
Honey bee toxicity	-	0.7314	73.14%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9801	98.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	94.93%	89.76%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.95%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.41%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.17%	96.95%
CHEMBL2885	P07451	Carbonic anhydrase III	80.65%	87.45%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 54041381
• LOTUS: LTS0169114
• wikiData: Q105154096