(E)-1-Propenyl 2-propenyl disulfide

Details

• Internal ID: 10569350-1b25-49a9-b251-3ce5df4780c5
• Taxonomy: Organosulfur compounds > Allyl sulfur compounds
• IUPAC Name: (Z)-1-(prop-2-enyldisulfanyl)prop-1-ene
• SMILES (Canonical): CC=CSSCC=C
• SMILES (Isomeric): C/C=C\SSCC=C
• InChI: InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4,6H,1,5H2,2H3/b6-4-
• InChI Key: KBXOGESWPIVMNJ-XQRVVYSFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀S₂
• Molecular Weight: 146.30 g/mol
• Exact Mass: 146.02239267 g/mol
• Topological Polar Surface Area (TPSA): 50.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• allyl cis-1-propenyl disulfide
• SCHEMBL6130004
• Allyl (Z)-1-Propenyl disulfide
• allyl (z)-prop-1-enyl-disulfide
• CHEBI:173609
• KBXOGESWPIVMNJ-XQRVVYSFSA-N
• Allyl [(Z)-1-propenyl] persulfide
• (Z)-1-Propenyl 2-propenyl disulfide
• Disulfide, (1Z)-1-propenyl 2-propenyl
• Disulfide, (Z)-1-propenyl, 2-propenyl
• (Z)-1-(prop-2-enyldisulanyl)prop-1-ene
• Disulfide, 1-propenyl 2-propenyl, (Z)-
• (Z)-1-Allyl-2-(prop-1-en-1-yl)disulfane
• 3-[(1Z)-prop-1-en-1-yldisulfanyl]prop-1-ene
• Disulfide, (1Z)-1-propen-1-yl 2-propen-1-yl

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.6059	60.59%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4538	45.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	+	0.9531	95.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9173	91.73%
P-glycoprotein inhibitior	-	0.9799	97.99%
P-glycoprotein substrate	-	0.9575	95.75%
CYP3A4 substrate	-	0.6607	66.07%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7922	79.22%
CYP3A4 inhibition	-	0.7779	77.79%
CYP2C9 inhibition	-	0.7422	74.22%
CYP2C19 inhibition	-	0.7420	74.20%
CYP2D6 inhibition	-	0.8889	88.89%
CYP1A2 inhibition	-	0.6586	65.86%
CYP2C8 inhibition	-	0.9552	95.52%
CYP inhibitory promiscuity	-	0.5712	57.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7682	76.82%
Carcinogenicity (trinary)	Non-required	0.5260	52.60%
Eye corrosion	+	0.9771	97.71%
Eye irritation	+	0.9172	91.72%
Skin irritation	+	0.8450	84.50%
Skin corrosion	+	0.7187	71.87%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6255	62.55%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.6927	69.27%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5979	59.79%
Acute Oral Toxicity (c)	III	0.4811	48.11%
Estrogen receptor binding	-	0.7556	75.56%
Androgen receptor binding	-	0.9137	91.37%
Thyroid receptor binding	-	0.6610	66.10%
Glucocorticoid receptor binding	-	0.6032	60.32%
Aromatase binding	-	0.7294	72.94%
PPAR gamma	-	0.6310	63.10%
Honey bee toxicity	-	0.7002	70.02%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9477	94.77%

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	86.53%	96.09%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	82.31%	97.34%

Plants that contains it

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

Cross-Links

• PubChem: 5352907
• NPASS: NPC247380
• LOTUS: LTS0036361
• wikiData: Q104983928