5-Ethyl-1-oxo-1,4-thiazinane-3-carboxylic acid

Details

• Internal ID: da98ed88-9332-4f65-b406-33c061bc5d75
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 5-ethyl-1-oxo-1,4-thiazinane-3-carboxylic acid
• SMILES (Canonical): CCC1CS(=O)CC(N1)C(=O)O
• SMILES (Isomeric): CCC1CS(=O)CC(N1)C(=O)O
• InChI: InChI=1S/C7H13NO3S/c1-2-5-3-12(11)4-6(8-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)
• InChI Key: XCBKICIMDNQTSY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₃S
• Molecular Weight: 191.25 g/mol
• Exact Mass: 191.06161445 g/mol
• Topological Polar Surface Area (TPSA): 85.60 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -0.43
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9095	90.95%
Caco-2	-	0.6810	68.10%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5328	53.28%
OATP2B1 inhibitior	-	0.8461	84.61%
OATP1B1 inhibitior	+	0.9475	94.75%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9343	93.43%
P-glycoprotein inhibitior	-	0.9679	96.79%
P-glycoprotein substrate	-	0.7631	76.31%
CYP3A4 substrate	-	0.6038	60.38%
CYP2C9 substrate	+	0.5973	59.73%
CYP2D6 substrate	-	0.7843	78.43%
CYP3A4 inhibition	-	0.9259	92.59%
CYP2C9 inhibition	-	0.8541	85.41%
CYP2C19 inhibition	-	0.8557	85.57%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.8356	83.56%
CYP2C8 inhibition	-	0.9372	93.72%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6932	69.32%
Eye corrosion	-	0.9686	96.86%
Eye irritation	+	0.5546	55.46%
Skin irritation	-	0.7551	75.51%
Skin corrosion	-	0.9052	90.52%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7533	75.33%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6054	60.54%
skin sensitisation	-	0.8327	83.27%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8015	80.15%
Acute Oral Toxicity (c)	III	0.6058	60.58%
Estrogen receptor binding	-	0.7765	77.65%
Androgen receptor binding	-	0.7858	78.58%
Thyroid receptor binding	-	0.8241	82.41%
Glucocorticoid receptor binding	-	0.9040	90.40%
Aromatase binding	-	0.8377	83.77%
PPAR gamma	-	0.7880	78.80%
Honey bee toxicity	-	0.9528	95.28%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.6524	65.24%

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	96.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.39%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.55%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.24%	94.45%

Plants that contains it

• Allium siculum

Cross-Links

• PubChem: 12858845
• LOTUS: LTS0245213
• wikiData: Q105324870