[(E)-but-2-enyl]-hydroxy-sulfanylidene-lambda4-sulfane

Details

• Internal ID: 83bde1ae-2988-4b26-9d30-9c157c232769
• Taxonomy: Organosulfur compounds
• IUPAC Name: [(E)-but-2-enyl]-hydroxy-sulfanylidene-lambda4-sulfane
• SMILES (Canonical): CC=CCS(=S)O
• SMILES (Isomeric): C/C=C/CS(=S)O
• InChI: InChI=1S/C4H8OS2/c1-2-3-4-7(5)6/h2-3H,4H2,1H3,(H,5,6)/b3-2+
• InChI Key: UXPUZDCGDOGDJA-NSCUHMNNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈OS₂
• Molecular Weight: 136.20 g/mol
• Exact Mass: 136.00165722 g/mol
• Topological Polar Surface Area (TPSA): 71.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9250	92.50%
Caco-2	+	0.8100	81.00%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4738	47.38%
OATP2B1 inhibitior	-	0.8670	86.70%
OATP1B1 inhibitior	+	0.8463	84.63%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9242	92.42%
P-glycoprotein inhibitior	-	0.9851	98.51%
P-glycoprotein substrate	-	0.9811	98.11%
CYP3A4 substrate	-	0.6964	69.64%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8183	81.83%
CYP3A4 inhibition	-	0.9716	97.16%
CYP2C9 inhibition	-	0.8015	80.15%
CYP2C19 inhibition	-	0.7562	75.62%
CYP2D6 inhibition	-	0.8798	87.98%
CYP1A2 inhibition	-	0.7309	73.09%
CYP2C8 inhibition	-	0.9667	96.67%
CYP inhibitory promiscuity	-	0.8783	87.83%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.7332	73.32%
Carcinogenicity (trinary)	Non-required	0.6848	68.48%
Eye corrosion	+	0.7012	70.12%
Eye irritation	+	0.8355	83.55%
Skin irritation	+	0.5416	54.16%
Skin corrosion	+	0.7312	73.12%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7849	78.49%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5497	54.97%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.5815	58.15%
Acute Oral Toxicity (c)	III	0.6082	60.82%
Estrogen receptor binding	-	0.8834	88.34%
Androgen receptor binding	-	0.9484	94.84%
Thyroid receptor binding	-	0.8492	84.92%
Glucocorticoid receptor binding	-	0.7284	72.84%
Aromatase binding	-	0.9329	93.29%
PPAR gamma	-	0.8660	86.60%
Honey bee toxicity	-	0.9313	93.13%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.6612	66.12%

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	84.19%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.25%	99.17%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 88354352
• LOTUS: LTS0178952
• wikiData: Q105280974