(2S,4S)-4-Methoxy-piperidine-2-carboxylic acid

Details

• Internal ID: 5c67ecbe-b7e6-4c3d-a3b6-d6e0992ac7dd
• 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: (2S,4S)-4-methoxypiperidine-2-carboxylic acid
• SMILES (Canonical): COC1CCNC(C1)C(=O)O
• SMILES (Isomeric): CO[C@H]1CCN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C7H13NO3/c1-11-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1
• InChI Key: ABGLVXROVAEWNL-WDSKDSINSA-N
• Popularity: 0 references 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): 58.60 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -0.16
• 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	+	0.9065	90.65%
Caco-2	-	0.7448	74.48%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7795	77.95%
OATP2B1 inhibitior	-	0.8403	84.03%
OATP1B1 inhibitior	+	0.9613	96.13%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9759	97.59%
P-glycoprotein inhibitior	-	0.9893	98.93%
P-glycoprotein substrate	-	0.9062	90.62%
CYP3A4 substrate	-	0.5536	55.36%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.7469	74.69%
CYP3A4 inhibition	-	0.9919	99.19%
CYP2C9 inhibition	-	0.9683	96.83%
CYP2C19 inhibition	-	0.9741	97.41%
CYP2D6 inhibition	-	0.9054	90.54%
CYP1A2 inhibition	-	0.9362	93.62%
CYP2C8 inhibition	-	0.9544	95.44%
CYP inhibitory promiscuity	-	0.9961	99.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7342	73.42%
Eye corrosion	-	0.9776	97.76%
Eye irritation	+	0.7231	72.31%
Skin irritation	-	0.6881	68.81%
Skin corrosion	-	0.9074	90.74%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7169	71.69%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.8856	88.56%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6030	60.30%
Acute Oral Toxicity (c)	III	0.6264	62.64%
Estrogen receptor binding	-	0.8825	88.25%
Androgen receptor binding	-	0.7703	77.03%
Thyroid receptor binding	-	0.8653	86.53%
Glucocorticoid receptor binding	-	0.8954	89.54%
Aromatase binding	-	0.9430	94.30%
PPAR gamma	-	0.8245	82.45%
Honey bee toxicity	-	0.9280	92.80%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7855	78.55%
Fish aquatic toxicity	-	0.9534	95.34%

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	95.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.79%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.70%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.56%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.20%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.21%	94.45%

Plants that contains it

• Inga jinicuil

Cross-Links

• PubChem: 69557539
• LOTUS: LTS0105128
• wikiData: Q104908602