(2S,4R)-4-hydroxy-1-methylpiperidine-2-carboxylic acid

Details

• Internal ID: f0584545-828a-4d45-8ff9-85ea02acf738
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: (2S,4R)-4-hydroxy-1-methylpiperidine-2-carboxylic acid
• SMILES (Canonical): CN1CCC(CC1C(=O)O)O
• SMILES (Isomeric): CN1CC[C@H](C[C@H]1C(=O)O)O
• InChI: InChI=1S/C7H13NO3/c1-8-3-2-5(9)4-6(8)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
• InChI Key: NRRIAWBEPOWFOG-RITPCOANSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₃
• Molecular Weight: 159.18 g/mol
• Exact Mass: 159.08954328 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -0.47
• 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	+	0.8712	87.12%
Caco-2	+	0.4909	49.09%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7490	74.90%
OATP2B1 inhibitior	-	0.8384	83.84%
OATP1B1 inhibitior	+	0.9684	96.84%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.9691	96.91%
P-glycoprotein inhibitior	-	0.9924	99.24%
P-glycoprotein substrate	-	0.7446	74.46%
CYP3A4 substrate	-	0.5365	53.65%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	+	0.3493	34.93%
CYP3A4 inhibition	-	0.9902	99.02%
CYP2C9 inhibition	-	0.9655	96.55%
CYP2C19 inhibition	-	0.9614	96.14%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.8917	89.17%
CYP2C8 inhibition	-	0.9959	99.59%
CYP inhibitory promiscuity	-	0.9973	99.73%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6897	68.97%
Eye corrosion	-	0.9704	97.04%
Eye irritation	+	0.6844	68.44%
Skin irritation	-	0.5763	57.63%
Skin corrosion	-	0.8590	85.90%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8051	80.51%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6606	66.06%
skin sensitisation	-	0.8835	88.35%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6527	65.27%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6718	67.18%
Acute Oral Toxicity (c)	III	0.6700	67.00%
Estrogen receptor binding	-	0.9331	93.31%
Androgen receptor binding	-	0.8167	81.67%
Thyroid receptor binding	-	0.9133	91.33%
Glucocorticoid receptor binding	-	0.8903	89.03%
Aromatase binding	-	0.9046	90.46%
PPAR gamma	-	0.8687	86.87%
Honey bee toxicity	-	0.9422	94.22%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.8296	82.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.03%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL274	P51681	C-C chemokine receptor type 5	86.42%	98.77%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	86.36%	98.46%
CHEMBL2581	P07339	Cathepsin D	81.79%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.46%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.38%	97.25%

Plants that contains it

• Pongamia pinnata

Cross-Links

• PubChem: 122178620
• LOTUS: LTS0137560
• wikiData: Q105184782