2-(3-Carboxy-2-methylpropyl)pyridine-3-carboxylic acid

Details

Top
Internal ID a7e54d51-f7e3-47ab-ac81-83717ce21e30
Taxonomy Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
IUPAC Name 2-(3-carboxy-2-methylpropyl)pyridine-3-carboxylic acid
SMILES (Canonical) CC(CC1=C(C=CC=N1)C(=O)O)CC(=O)O
SMILES (Isomeric) CC(CC1=C(C=CC=N1)C(=O)O)CC(=O)O
InChI InChI=1S/C11H13NO4/c1-7(6-10(13)14)5-9-8(11(15)16)3-2-4-12-9/h2-4,7H,5-6H2,1H3,(H,13,14)(H,15,16)
InChI Key XXBHNXCTBWSVCQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C11H13NO4
Molecular Weight 223.22 g/mol
Exact Mass 223.08445790 g/mol
Topological Polar Surface Area (TPSA) 87.50 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.43
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-(3-Carboxy-2-methylpropyl)pyridine-3-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8957 89.57%
Caco-2 - 0.6087 60.87%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Mitochondria 0.8432 84.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9484 94.84%
OATP1B3 inhibitior + 0.9560 95.60%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8772 87.72%
P-glycoprotein inhibitior - 0.9887 98.87%
P-glycoprotein substrate - 0.8559 85.59%
CYP3A4 substrate - 0.7088 70.88%
CYP2C9 substrate - 0.7941 79.41%
CYP2D6 substrate - 0.9227 92.27%
CYP3A4 inhibition - 0.9863 98.63%
CYP2C9 inhibition - 0.9339 93.39%
CYP2C19 inhibition - 0.9772 97.72%
CYP2D6 inhibition - 0.9568 95.68%
CYP1A2 inhibition - 0.9430 94.30%
CYP2C8 inhibition - 0.8732 87.32%
CYP inhibitory promiscuity - 0.9898 98.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7422 74.22%
Carcinogenicity (trinary) Non-required 0.7498 74.98%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.4811 48.11%
Skin irritation - 0.5664 56.64%
Skin corrosion - 0.8766 87.66%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6852 68.52%
Micronuclear - 0.5000 50.00%
Hepatotoxicity + 0.8250 82.50%
skin sensitisation - 0.8826 88.26%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.6135 61.35%
Acute Oral Toxicity (c) III 0.6289 62.89%
Estrogen receptor binding - 0.8829 88.29%
Androgen receptor binding - 0.8180 81.80%
Thyroid receptor binding - 0.7772 77.72%
Glucocorticoid receptor binding - 0.6492 64.92%
Aromatase binding - 0.8873 88.73%
PPAR gamma - 0.6611 66.11%
Honey bee toxicity - 0.9795 97.95%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.9100 91.00%
Fish aquatic toxicity - 0.5478 54.78%

Targets

Top

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
CHEMBL2581 P07339 Cathepsin D 97.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.34% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.64% 85.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.40% 95.50%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.89% 81.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.52% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.79% 89.34%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 85.66% 87.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.37% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 85.26% 94.73%
CHEMBL2535 P11166 Glucose transporter 83.78% 98.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.24% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.11% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 82.86% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.59% 99.17%

Plants that contains it

Top
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.
Tripterygium wilfordii

Cross-Links

Top
PubChem 5315304
NPASS NPC309094