Oxo-prop-1-enyl-propoxy-sulfanylidene-lambda6-sulfane

Details

• Internal ID: 3892cb4a-e3ce-4721-b4cb-46c15e718f6b
• Taxonomy: Organosulfur compounds
• IUPAC Name: oxo-prop-1-enyl-propoxy-sulfanylidene-lambda6-sulfane
• SMILES (Canonical): CCCOS(=O)(=S)C=CC
• SMILES (Isomeric): CCCOS(=O)(=S)C=CC
• InChI: InChI=1S/C6H12O2S2/c1-3-5-8-10(7,9)6-4-2/h4,6H,3,5H2,1-2H3
• InChI Key: PRDGAWNUCKTNJV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O₂S₂
• Molecular Weight: 180.30 g/mol
• Exact Mass: 180.02787197 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.8337	83.37%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.4833	48.33%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.8997	89.97%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8591	85.91%
P-glycoprotein inhibitior	-	0.9816	98.16%
P-glycoprotein substrate	-	0.9641	96.41%
CYP3A4 substrate	-	0.6168	61.68%
CYP2C9 substrate	-	0.7790	77.90%
CYP2D6 substrate	-	0.8525	85.25%
CYP3A4 inhibition	-	0.9821	98.21%
CYP2C9 inhibition	-	0.7603	76.03%
CYP2C19 inhibition	-	0.6573	65.73%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.7300	73.00%
CYP2C8 inhibition	-	0.9473	94.73%
CYP inhibitory promiscuity	-	0.6458	64.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6496	64.96%
Carcinogenicity (trinary)	Non-required	0.5605	56.05%
Eye corrosion	+	0.5929	59.29%
Eye irritation	+	0.9493	94.93%
Skin irritation	-	0.5529	55.29%
Skin corrosion	+	0.5646	56.46%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7039	70.39%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.6655	66.55%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6217	62.17%
Acute Oral Toxicity (c)	III	0.5317	53.17%
Estrogen receptor binding	-	0.8425	84.25%
Androgen receptor binding	-	0.7892	78.92%
Thyroid receptor binding	-	0.6986	69.86%
Glucocorticoid receptor binding	-	0.8557	85.57%
Aromatase binding	-	0.8833	88.33%
PPAR gamma	-	0.7421	74.21%
Honey bee toxicity	-	0.7623	76.23%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8768	87.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL255	P29275	Adenosine A2b receptor	90.41%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.71%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.53%	98.95%
CHEMBL2664	P23526	Adenosylhomocysteinase	85.80%	86.67%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	83.85%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	83.38%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	82.87%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.72%	96.95%
CHEMBL1907	P15144	Aminopeptidase N	81.85%	93.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.48%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.36%	89.34%

Plants that contains it

• Allium ampeloprasum

Cross-Links

• PubChem: 54203861
• LOTUS: LTS0030536
• wikiData: Q105213619