Allyl methyl tetrasulfide

Details

• Internal ID: 02eba11b-1110-4c95-8743-910b3a264a2a
• Taxonomy: Organosulfur compounds > Allyl sulfur compounds
• IUPAC Name: 3-(methyltetrasulfanyl)prop-1-ene
• SMILES (Canonical): CSSSSCC=C
• SMILES (Isomeric): CSSSSCC=C
• InChI: InChI=1S/C4H8S4/c1-3-4-6-8-7-5-2/h3H,1,4H2,2H3
• InChI Key: BHIKXWJMZCALEK-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈S₄
• Molecular Weight: 184.40 g/mol
• Exact Mass: 183.95088495 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• Methyl 2-propenyl tetrasulfide
• 90195-83-8
• 3-(methyltetrasulfanyl)prop-1-ene
• 1-methyl-4-(prop-2-en-1-yl)tetrasulfane
• Tetrasulfide, methyl 2-propenyl
• Allylmethyl pertetrasulfide
• SCHEMBL2931131
• DTXSID10335471
• 3-(methyltetrasulanyl)prop-1-ene
• BHIKXWJMZCALEK-UHFFFAOYSA-N
• CHEBI:184594

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	-	0.5807	58.07%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4036	40.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9445	94.45%
P-glycoprotein inhibitior	-	0.9793	97.93%
P-glycoprotein substrate	-	0.9576	95.76%
CYP3A4 substrate	-	0.6536	65.36%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.7683	76.83%
CYP3A4 inhibition	-	0.9439	94.39%
CYP2C9 inhibition	-	0.7566	75.66%
CYP2C19 inhibition	-	0.7337	73.37%
CYP2D6 inhibition	-	0.8967	89.67%
CYP1A2 inhibition	-	0.6812	68.12%
CYP2C8 inhibition	-	0.9361	93.61%
CYP inhibitory promiscuity	-	0.6806	68.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7182	71.82%
Carcinogenicity (trinary)	Non-required	0.5622	56.22%
Eye corrosion	+	0.9100	91.00%
Eye irritation	+	0.9259	92.59%
Skin irritation	+	0.7389	73.89%
Skin corrosion	+	0.6581	65.81%
Ames mutagenesis	-	0.7254	72.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7385	73.85%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	+	0.5577	55.77%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.9333	93.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7589	75.89%
Acute Oral Toxicity (c)	II	0.5912	59.12%
Estrogen receptor binding	-	0.7987	79.87%
Androgen receptor binding	-	0.9168	91.68%
Thyroid receptor binding	-	0.7360	73.60%
Glucocorticoid receptor binding	-	0.7473	74.73%
Aromatase binding	-	0.7738	77.38%
PPAR gamma	-	0.7892	78.92%
Honey bee toxicity	-	0.7527	75.27%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9092	90.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	93.73%	83.82%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	86.77%	97.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.27%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.80%	83.57%
CHEMBL2581	P07339	Cathepsin D	81.12%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.10%	89.34%
CHEMBL240	Q12809	HERG	80.37%	89.76%

Plants that contains it

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

Cross-Links

• PubChem: 525329
• NPASS: NPC96337
• LOTUS: LTS0091268
• wikiData: Q82101884