(Z)-1-(prop-2-enyldisulfanyl)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene

Details

• Internal ID: 380ec5d7-d6e8-4451-840f-60150a22bcf2
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: (Z)-1-(prop-2-enyldisulfanyl)-3-[(R)-prop-2-enylsulfinyl]prop-1-ene
• SMILES (Canonical): C=CCSSC=CCS(=O)CC=C
• SMILES (Isomeric): C=CCSS/C=C\C[S@](=O)CC=C
• InChI: InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5-/t13-/m1/s1
• InChI Key: IXELFRRANAOWSF-SCXUMTSISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄OS₃
• Molecular Weight: 234.40 g/mol
• Exact Mass: 234.02067859 g/mol
• Topological Polar Surface Area (TPSA): 86.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 3.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9533	95.33%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4353	43.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9171	91.71%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9389	93.89%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.9511	95.11%
CYP3A4 substrate	-	0.5878	58.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8134	81.34%
CYP3A4 inhibition	-	0.9408	94.08%
CYP2C9 inhibition	-	0.7516	75.16%
CYP2C19 inhibition	-	0.6669	66.69%
CYP2D6 inhibition	-	0.8870	88.70%
CYP1A2 inhibition	-	0.7173	71.73%
CYP2C8 inhibition	-	0.9005	90.05%
CYP inhibitory promiscuity	-	0.7468	74.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6510	65.10%
Carcinogenicity (trinary)	Non-required	0.5815	58.15%
Eye corrosion	+	0.7730	77.30%
Eye irritation	+	0.5779	57.79%
Skin irritation	-	0.5614	56.14%
Skin corrosion	+	0.5210	52.10%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3935	39.35%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5757	57.57%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6884	68.84%
Acute Oral Toxicity (c)	III	0.3846	38.46%
Estrogen receptor binding	-	0.6060	60.60%
Androgen receptor binding	-	0.8756	87.56%
Thyroid receptor binding	+	0.5644	56.44%
Glucocorticoid receptor binding	-	0.5440	54.40%
Aromatase binding	-	0.5654	56.54%
PPAR gamma	+	0.7722	77.22%
Honey bee toxicity	-	0.5345	53.45%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.3674	36.74%

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	87.23%	89.34%
CHEMBL1829	O15379	Histone deacetylase 3	80.43%	95.00%

Plants that contains it

• Allium sativum
• Aniba megaphylla
• Berberis integerrima
• Calocedrus decurrens
• Digitalis sceptrum
• Herbertus sakuraii
• Nauclea latifolia
• Orthopappus angustifolius
• Scurrula parasitica

Cross-Links

• PubChem: 76960957
• NPASS: NPC164498