ethyl (2Z)-2-hydroxyimino-2-methylsulfanylacetate

Details

• Internal ID: cdb2a8c7-c335-40a4-bcc0-ae382b9361f5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: ethyl (2Z)-2-hydroxyimino-2-methylsulfanylacetate
• SMILES (Canonical): CCOC(=O)C(=NO)SC
• SMILES (Isomeric): CCOC(=O)/C(=N/O)/SC
• InChI: InChI=1S/C5H9NO3S/c1-3-9-5(7)4(6-8)10-2/h8H,3H2,1-2H3/b6-4-
• InChI Key: KWUFIDBPFUUSIN-XQRVVYSFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₉NO₃S
• Molecular Weight: 163.20 g/mol
• Exact Mass: 163.03031432 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 0.70
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• SCHEMBL10925083
• DTXSID701234613
• Ethyl (2Z)-(hydroxyimino)(methylsulfanyl)acetate
• Ethyl (2Z)-2-(hydroxyimino)-2-(methylthio)acetate
• Acetic acid,(hydroxyimino)(methylthio)-,ethyl ester,(2Z)-(9ci)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9360	93.60%
Caco-2	-	0.6051	60.51%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7102	71.02%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9635	96.35%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7510	75.10%
P-glycoprotein inhibitior	-	0.9723	97.23%
P-glycoprotein substrate	-	0.9876	98.76%
CYP3A4 substrate	-	0.5656	56.56%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.9117	91.17%
CYP3A4 inhibition	-	0.9638	96.38%
CYP2C9 inhibition	-	0.8221	82.21%
CYP2C19 inhibition	-	0.5966	59.66%
CYP2D6 inhibition	-	0.8403	84.03%
CYP1A2 inhibition	-	0.5411	54.11%
CYP2C8 inhibition	-	0.9598	95.98%
CYP inhibitory promiscuity	-	0.9143	91.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5649	56.49%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.8834	88.34%
Eye irritation	+	0.9862	98.62%
Skin irritation	-	0.5444	54.44%
Skin corrosion	-	0.8259	82.59%
Ames mutagenesis	-	0.5916	59.16%
Human Ether-a-go-go-Related Gene inhibition	-	0.7258	72.58%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.7831	78.31%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.7482	74.82%
Acute Oral Toxicity (c)	III	0.4893	48.93%
Estrogen receptor binding	-	0.9013	90.13%
Androgen receptor binding	-	0.8136	81.36%
Thyroid receptor binding	-	0.8346	83.46%
Glucocorticoid receptor binding	-	0.8730	87.30%
Aromatase binding	-	0.8360	83.60%
PPAR gamma	-	0.8914	89.14%
Honey bee toxicity	-	0.6325	63.25%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	-	0.4602	46.02%

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	92.44%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.23%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.80%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.51%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	80.44%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.26%	94.33%
CHEMBL2885	P07451	Carbonic anhydrase III	80.05%	87.45%

Plants that contains it

• Aucklandia costus

Cross-Links

• PubChem: 20260950
• NPASS: NPC103594