Erysulfoxide

Details

• Internal ID: 046e5daa-d804-4174-86a7-247a0b26a9e5
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5R)-5-(2-methylsulfinylethyl)oxolan-2-one
• SMILES (Canonical): CS(=O)CCC1CCC(=O)O1
• SMILES (Isomeric): CS(=O)CC[C@H]1CCC(=O)O1
• InChI: InChI=1S/C7H12O3S/c1-11(9)5-4-6-2-3-7(8)10-6/h6H,2-5H2,1H3/t6-,11?/m1/s1
• InChI Key: LUUWDRXNBFDDOT-TZRNXQDGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₃S
• Molecular Weight: 176.24 g/mol
• Exact Mass: 176.05071541 g/mol
• Topological Polar Surface Area (TPSA): 62.60 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.46
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 98043-37-9
• 6-Methylsulfinyl-4-hydroxyhexanoic acid lactone
• CHEMBL446822
• DTXSID90913493
• 5-[2-(Methanesulfinyl)ethyl]oxolan-2-one
• 2(3H)-Furanone, dihydro-5-(2-(methylsulfinyl)ethyl)-, (R-(R*,S*))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.7227	72.27%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.4771	47.71%
OATP2B1 inhibitior	-	0.8441	84.41%
OATP1B1 inhibitior	+	0.9230	92.30%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9534	95.34%
P-glycoprotein inhibitior	-	0.9765	97.65%
P-glycoprotein substrate	-	0.9366	93.66%
CYP3A4 substrate	-	0.5909	59.09%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.9392	93.92%
CYP2C9 inhibition	-	0.8141	81.41%
CYP2C19 inhibition	-	0.7671	76.71%
CYP2D6 inhibition	-	0.9086	90.86%
CYP1A2 inhibition	-	0.7234	72.34%
CYP2C8 inhibition	-	0.9255	92.55%
CYP inhibitory promiscuity	-	0.9817	98.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6822	68.22%
Carcinogenicity (trinary)	Non-required	0.7281	72.81%
Eye corrosion	-	0.8678	86.78%
Eye irritation	+	0.9011	90.11%
Skin irritation	-	0.6931	69.31%
Skin corrosion	-	0.8697	86.97%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7897	78.97%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7931	79.31%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.4854	48.54%
Acute Oral Toxicity (c)	III	0.6807	68.07%
Estrogen receptor binding	-	0.8990	89.90%
Androgen receptor binding	-	0.9231	92.31%
Thyroid receptor binding	-	0.8680	86.80%
Glucocorticoid receptor binding	-	0.8638	86.38%
Aromatase binding	-	0.9113	91.13%
PPAR gamma	-	0.8578	85.78%
Honey bee toxicity	-	0.9303	93.03%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8522	85.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.18%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.91%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.63%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.28%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.23%	93.40%

Plants that contains it

• Erysimum inconspicuum

Cross-Links

• PubChem: 127059
• LOTUS: LTS0124749
• wikiData: Q82884108