3-[(S)-prop-2-enylsulfinyl]sulfanylprop-1-ene

Details

• Internal ID: 3f81013d-bb81-465a-8f92-0f3f965d66bb
• Taxonomy: Organic acids and derivatives > Thiosulfinic acid esters
• IUPAC Name: 3-[(S)-prop-2-enylsulfinyl]sulfanylprop-1-ene
• SMILES (Canonical): C=CCSS(=O)CC=C
• SMILES (Isomeric): C=CCS[S@](=O)CC=C
• InChI: InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-4H,1-2,5-6H2/t9-/m0/s1
• InChI Key: JDLKFOPOAOFWQN-VIFPVBQESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀OS₂
• Molecular Weight: 162.30 g/mol
• Exact Mass: 162.01730729 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.76
• 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	+	0.9573	95.73%
Caco-2	+	0.5861	58.61%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.3646	36.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9604	96.04%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9473	94.73%
P-glycoprotein inhibitior	-	0.9831	98.31%
P-glycoprotein substrate	-	0.9847	98.47%
CYP3A4 substrate	-	0.6513	65.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8022	80.22%
CYP3A4 inhibition	-	0.9277	92.77%
CYP2C9 inhibition	-	0.6919	69.19%
CYP2C19 inhibition	-	0.6455	64.55%
CYP2D6 inhibition	-	0.8802	88.02%
CYP1A2 inhibition	-	0.6793	67.93%
CYP2C8 inhibition	-	0.9176	91.76%
CYP inhibitory promiscuity	-	0.5988	59.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6410	64.10%
Carcinogenicity (trinary)	Non-required	0.5621	56.21%
Eye corrosion	+	0.6290	62.90%
Eye irritation	+	0.9468	94.68%
Skin irritation	-	0.5469	54.69%
Skin corrosion	+	0.5432	54.32%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7482	74.82%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.5884	58.84%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7620	76.20%
Acute Oral Toxicity (c)	III	0.4334	43.34%
Estrogen receptor binding	-	0.9015	90.15%
Androgen receptor binding	-	0.8536	85.36%
Thyroid receptor binding	-	0.6776	67.76%
Glucocorticoid receptor binding	-	0.8037	80.37%
Aromatase binding	-	0.7545	75.45%
PPAR gamma	-	0.7802	78.02%
Honey bee toxicity	+	0.5621	56.21%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9166	91.66%

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	82.08%	89.34%

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: 51380898
• NPASS: NPC179650
• LOTUS: LTS0090444
• wikiData: Q105125581