1-Prop-1-enylsulfinylsulfanylbutane

Details

• Internal ID: d66b467e-36f8-4ac6-ba55-48fd063d84da
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 1-prop-1-enylsulfinylsulfanylbutane
• SMILES (Canonical): CCCCSS(=O)C=CC
• SMILES (Isomeric): CCCCSS(=O)C=CC
• InChI: InChI=1S/C7H14OS2/c1-3-5-6-9-10(8)7-4-2/h4,7H,3,5-6H2,1-2H3
• InChI Key: ZCGVTIFFCRCYJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄OS₂
• Molecular Weight: 178.30 g/mol
• Exact Mass: 178.04860741 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.72
• 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	+	0.9866	98.66%
Caco-2	+	0.9381	93.81%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4411	44.11%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9161	91.61%
P-glycoprotein inhibitior	-	0.9825	98.25%
P-glycoprotein substrate	-	0.8893	88.93%
CYP3A4 substrate	-	0.6211	62.11%
CYP2C9 substrate	-	0.6021	60.21%
CYP2D6 substrate	-	0.8452	84.52%
CYP3A4 inhibition	-	0.9499	94.99%
CYP2C9 inhibition	-	0.6941	69.41%
CYP2C19 inhibition	-	0.6930	69.30%
CYP2D6 inhibition	-	0.8924	89.24%
CYP1A2 inhibition	-	0.6323	63.23%
CYP2C8 inhibition	-	0.9427	94.27%
CYP inhibitory promiscuity	-	0.6917	69.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6096	60.96%
Carcinogenicity (trinary)	Non-required	0.6403	64.03%
Eye corrosion	+	0.6360	63.60%
Eye irritation	+	0.9605	96.05%
Skin irritation	-	0.5666	56.66%
Skin corrosion	-	0.6042	60.42%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6466	64.66%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.5512	55.12%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.6292	62.92%
Acute Oral Toxicity (c)	III	0.5538	55.38%
Estrogen receptor binding	-	0.8220	82.20%
Androgen receptor binding	-	0.7175	71.75%
Thyroid receptor binding	-	0.5507	55.07%
Glucocorticoid receptor binding	-	0.7839	78.39%
Aromatase binding	-	0.7258	72.58%
PPAR gamma	-	0.8392	83.92%
Honey bee toxicity	-	0.8832	88.32%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9573	95.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.80%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.89%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.88%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.11%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.08%	92.08%

Plants that contains it

• Allium siculum

Cross-Links

• PubChem: 85389433
• LOTUS: LTS0139182
• wikiData: Q105371099