(3R,5S)-5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid

Details

• Internal ID: 677ef1c2-5013-4ed7-ad1a-b908a8f5d716
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (3R,5S)-5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid
• SMILES (Canonical): CC1CS(=O)CC(N1)C(=O)O
• SMILES (Isomeric): C[C@H]1CS(=O)C[C@H](N1)C(=O)O
• InChI: InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-,5-,11?/m0/s1
• InChI Key: JYMHODZXTIGVPA-OHYCWAGJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₃S
• Molecular Weight: 177.22 g/mol
• Exact Mass: 177.04596439 g/mol
• Topological Polar Surface Area (TPSA): 85.60 Ų
• XlogP: -3.60
• Atomic LogP (AlogP): -0.82
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8378	83.78%
Caco-2	-	0.7483	74.83%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5237	52.37%
OATP2B1 inhibitior	-	0.8412	84.12%
OATP1B1 inhibitior	+	0.9523	95.23%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9358	93.58%
P-glycoprotein inhibitior	-	0.9713	97.13%
P-glycoprotein substrate	-	0.8397	83.97%
CYP3A4 substrate	-	0.6309	63.09%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8136	81.36%
CYP3A4 inhibition	-	0.9539	95.39%
CYP2C9 inhibition	-	0.8763	87.63%
CYP2C19 inhibition	-	0.8611	86.11%
CYP2D6 inhibition	-	0.9142	91.42%
CYP1A2 inhibition	-	0.8312	83.12%
CYP2C8 inhibition	-	0.9740	97.40%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.6722	67.22%
Eye corrosion	-	0.9656	96.56%
Eye irritation	+	0.6135	61.35%
Skin irritation	-	0.7571	75.71%
Skin corrosion	-	0.9006	90.06%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8607	86.07%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8332	83.32%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6669	66.69%
Acute Oral Toxicity (c)	III	0.6182	61.82%
Estrogen receptor binding	-	0.9006	90.06%
Androgen receptor binding	-	0.8360	83.60%
Thyroid receptor binding	-	0.9034	90.34%
Glucocorticoid receptor binding	-	0.9368	93.68%
Aromatase binding	-	0.8025	80.25%
PPAR gamma	-	0.8028	80.28%
Honey bee toxicity	-	0.9142	91.42%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.7100	71.00%

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	93.19%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.16%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.34%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.05%	98.95%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 91808874
• NPASS: NPC30612