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3-Hydroxy-2-quinolinecarboxamide

Table of Contents

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 72b911c5-b2f9-478a-a396-413d109652f9
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxamides
IUPAC Name 3-hydroxyquinoline-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H8N2O2/c11-10(14)9-8(13)5-6-3-1-2-4-7(6)12-9/h1-5,13H,(H2,11,14)
InChI Key AYTYZMKHTZTURR-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C10H8N2O2
Molecular Weight 188.18 g/mol
Exact Mass 188.058577502 g/mol
Topological Polar Surface Area (TPSA) 76.20 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.04
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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SCHEMBL3515481
3-Hydroxy-2-quinolinecarboxamide
DTXSID901301430
HQU

2D Structure

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2D Structure of 3-Hydroxy-2-quinolinecarboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 + 0.8881 88.81%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5669 56.69%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9690 96.90%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8671 86.71%
P-glycoprotein inhibitior - 0.9760 97.60%
P-glycoprotein substrate - 0.9796 97.96%
CYP3A4 substrate - 0.6820 68.20%
CYP2C9 substrate - 0.8111 81.11%
CYP2D6 substrate - 0.8910 89.10%
CYP3A4 inhibition - 0.8732 87.32%
CYP2C9 inhibition - 0.7644 76.44%
CYP2C19 inhibition - 0.5226 52.26%
CYP2D6 inhibition - 0.8933 89.33%
CYP1A2 inhibition + 0.9410 94.10%
CYP2C8 inhibition - 0.6706 67.06%
CYP inhibitory promiscuity - 0.6605 66.05%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6921 69.21%
Eye corrosion - 0.9971 99.71%
Eye irritation + 0.8225 82.25%
Skin irritation - 0.8571 85.71%
Skin corrosion - 0.9760 97.60%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7683 76.83%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8836 88.36%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.5799 57.99%
Acute Oral Toxicity (c) III 0.5938 59.38%
Estrogen receptor binding - 0.5819 58.19%
Androgen receptor binding - 0.6066 60.66%
Thyroid receptor binding + 0.6442 64.42%
Glucocorticoid receptor binding + 0.7156 71.56%
Aromatase binding + 0.6434 64.34%
PPAR gamma + 0.7971 79.71%
Honey bee toxicity - 0.9466 94.66%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.8973 89.73%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.66% 91.11%
CHEMBL3959 P16083 Quinone reductase 2 89.27% 89.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.59% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.42% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.19% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 83.70% 94.73%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.24% 99.15%
CHEMBL2535 P11166 Glucose transporter 82.66% 98.75%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.44% 93.81%

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.
There are no matching plants.

Cross-Links

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PubChem 23355982
LOTUS LTS0249903
wikiData Q104921377