Pipecolic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	11cb362a-733f-496b-b3b8-10f7e8ac742f
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
IUPAC Name	piperidine-2-carboxylic acid
SMILES (Canonical)	C1CCNC(C1)C(=O)O
SMILES (Isomeric)	C1CCNC(C1)C(=O)O
InChI	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
InChI Key	HXEACLLIILLPRG-UHFFFAOYSA-N
Popularity	1,672 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₁NO₂
Molecular Weight	129.16 g/mol
Exact Mass	129.078978594 g/mol
Topological Polar Surface Area (TPSA)	49.30 Å²
XlogP	-2.30
Atomic LogP (AlogP)	0.21
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	1

Synonyms

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DL-Pipecolinic acid

535-75-1

Pipecolic acid

Pipecolinic acid

2-PIPERIDINECARBOXYLIC ACID

4043-87-2

pipecolate

Homoproline

DL-Pipecolic acid

Dihydrobaikiane

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9719	97.19%
Caco-2	-	0.7823	78.23%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6224	62.24%
OATP2B1 inhibitior	-	0.8261	82.61%
OATP1B1 inhibitior	+	0.9726	97.26%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9706	97.06%
P-glycoprotein inhibitior	-	0.9907	99.07%
P-glycoprotein substrate	-	0.9816	98.16%
CYP3A4 substrate	-	0.6975	69.75%
CYP2C9 substrate	-	0.6017	60.17%
CYP2D6 substrate	-	0.7338	73.38%
CYP3A4 inhibition	-	0.9897	98.97%
CYP2C9 inhibition	-	0.9757	97.57%
CYP2C19 inhibition	-	0.9803	98.03%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.9279	92.79%
CYP2C8 inhibition	-	0.9820	98.20%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7400	74.00%
Eye corrosion	-	0.8883	88.83%
Eye irritation	+	0.9773	97.73%
Skin irritation	-	0.5651	56.51%
Skin corrosion	-	0.8228	82.28%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7860	78.60%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.9029	90.29%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6207	62.07%
Acute Oral Toxicity (c)	III	0.4414	44.14%
Estrogen receptor binding	-	0.9430	94.30%
Androgen receptor binding	-	0.7288	72.88%
Thyroid receptor binding	-	0.9153	91.53%
Glucocorticoid receptor binding	-	0.9056	90.56%
Aromatase binding	-	0.8430	84.30%
PPAR gamma	-	0.8126	81.26%
Honey bee toxicity	-	0.9705	97.05%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	-	0.9289	92.89%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	91.33%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.15%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.93%	94.45%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.09%	98.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.17%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.98%	93.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.57%	93.04%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.99%	92.88%
CHEMBL237	P41145	Kappa opioid receptor	80.83%	98.10%
CHEMBL340	P08684	Cytochrome P450 3A4	80.58%	91.19%
CHEMBL3105	P09874	Poly [ADP-ribose] polymerase-1	80.21%	93.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.08%	99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Byrsonima crassifolia

Calliandra haematocephala