4-Sulfooxy-piperidine-2-carboxylic acid

Details

• Internal ID: cda1b6d4-a497-4a2e-b3a3-2e25a86c37af
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 4-sulfooxypiperidine-2-carboxylic acid
• SMILES (Canonical): C1CNC(CC1OS(=O)(=O)O)C(=O)O
• SMILES (Isomeric): C1CNC(CC1OS(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C6H11NO6S/c8-6(9)5-3-4(1-2-7-5)13-14(10,11)12/h4-5,7H,1-3H2,(H,8,9)(H,10,11,12)
• InChI Key: QYYTWKBQFWCKMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₆S
• Molecular Weight: 225.22 g/mol
• Exact Mass: 225.03070824 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -0.99
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5393	53.93%
Caco-2	-	0.9103	91.03%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6652	66.52%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.9537	95.37%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9678	96.78%
P-glycoprotein inhibitior	-	0.9858	98.58%
P-glycoprotein substrate	-	0.9146	91.46%
CYP3A4 substrate	-	0.5622	56.22%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.7668	76.68%
CYP3A4 inhibition	-	0.9910	99.10%
CYP2C9 inhibition	-	0.8765	87.65%
CYP2C19 inhibition	-	0.8303	83.03%
CYP2D6 inhibition	-	0.9118	91.18%
CYP1A2 inhibition	-	0.7741	77.41%
CYP2C8 inhibition	-	0.9365	93.65%
CYP inhibitory promiscuity	-	0.9933	99.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5549	55.49%
Carcinogenicity (trinary)	Non-required	0.6699	66.99%
Eye corrosion	-	0.9514	95.14%
Eye irritation	-	0.5980	59.80%
Skin irritation	-	0.7747	77.47%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7879	78.79%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6428	64.28%
skin sensitisation	-	0.8375	83.75%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6690	66.90%
Acute Oral Toxicity (c)	III	0.5873	58.73%
Estrogen receptor binding	-	0.8607	86.07%
Androgen receptor binding	-	0.7331	73.31%
Thyroid receptor binding	-	0.7901	79.01%
Glucocorticoid receptor binding	-	0.8468	84.68%
Aromatase binding	-	0.8969	89.69%
PPAR gamma	-	0.8176	81.76%
Honey bee toxicity	-	0.8321	83.21%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	-	0.6713	67.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.88%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.64%	83.82%
CHEMBL2179	P04062	Beta-glucocerebrosidase	93.23%	85.31%
CHEMBL340	P08684	Cytochrome P450 3A4	91.63%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.84%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.13%	96.95%
CHEMBL284	P27487	Dipeptidyl peptidase IV	85.86%	95.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.17%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.53%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.39%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.24%	93.03%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.85%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.43%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	80.02%	92.50%

Plants that contains it

• Peltophorum africanum

Cross-Links

• PubChem: 18672506
• LOTUS: LTS0267904
• wikiData: Q105231338