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Ketoprofen

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 639493ee-0ea3-4e5f-8662-202bac606f27
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name 2-(3-benzoylphenyl)propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)
InChI Key DKYWVDODHFEZIM-UHFFFAOYSA-N
Popularity 9,714 references in papers

Physical and Chemical Properties

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Molecular Formula C16H14O3
Molecular Weight 254.28 g/mol
Exact Mass 254.094294304 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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22071-15-4
2-(3-Benzoylphenyl)propanoic acid
2-(3-Benzoylphenyl)propionic acid
Orudis
Actron
Capisten
Oruvail
m-Benzoylhydratropic acid
Ketoprofene
Aneol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Ketoprofen

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 + 0.8611 86.11%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.9571 95.71%
Subcellular localzation Mitochondria 0.9091 90.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9413 94.13%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.7520 75.20%
P-glycoprotein inhibitior - 0.9361 93.61%
P-glycoprotein substrate - 0.9361 93.61%
CYP3A4 substrate - 0.7914 79.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8993 89.93%
CYP3A4 inhibition - 0.9598 95.98%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9465 94.65%
CYP2D6 inhibition - 0.9604 96.04%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition - 0.9434 94.34%
CYP inhibitory promiscuity - 0.9438 94.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5332 53.32%
Carcinogenicity (trinary) Non-required 0.7238 72.38%
Eye corrosion - 0.9606 96.06%
Eye irritation + 0.8397 83.97%
Skin irritation + 0.5639 56.39%
Skin corrosion - 0.8284 82.84%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7077 70.77%
Micronuclear - 0.7600 76.00%
Hepatotoxicity + 0.9625 96.25%
skin sensitisation - 0.7151 71.51%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity - 0.7889 78.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7882 78.82%
Acute Oral Toxicity (c) II 0.7719 77.19%
Estrogen receptor binding + 0.8128 81.28%
Androgen receptor binding + 0.5749 57.49%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.8661 86.61%
Aromatase binding + 0.7255 72.55%
PPAR gamma + 0.6192 61.92%
Honey bee toxicity - 0.9547 95.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9689 96.89%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL221 P23219 Cyclooxygenase-1 4.483 nM
14 nM
 IC50
IC50
 via Super-PRED
via Super-PRED
CHEMBL230 P35354 Cyclooxygenase-2 61 nM
 IC50
 via Super-PRED
CHEMBL2157 P10145 Interleukin-8 20 nM
 IC50
 via Super-PRED
CHEMBL1293235 P02545 Prelamin-A/C 316.2 nM
 Potency
 via Super-PRED
CHEMBL1293232 Q16637 Survival motor neuron protein 50.1 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 94.28% 98.95%
CHEMBL2535 P11166 Glucose transporter 91.57% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.93% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.91% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.68% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.13% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 84.43% 83.82%
CHEMBL3401 O75469 Pregnane X receptor 84.02% 94.73%
CHEMBL1907588 P02708 Acetylcholine receptor; alpha1/beta1/delta/gamma 83.99% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 83.83% 90.20%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 81.83% 89.23%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.68% 94.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.64% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.38% 90.71%

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 3825
LOTUS LTS0031797
wikiData Q409192