2-(2-Benzoylphenyl)-4h-3,1-benzoxazinone

Details

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Internal ID c6253586-9a94-452a-b7f8-3382ce49aad9
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name 2-(2-benzoylphenyl)-3,1-benzoxazin-4-one
SMILES (Canonical) C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4C(=O)O3
SMILES (Isomeric) C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C3=NC4=CC=CC=C4C(=O)O3
InChI InChI=1S/C21H13NO3/c23-19(14-8-2-1-3-9-14)15-10-4-5-11-16(15)20-22-18-13-7-6-12-17(18)21(24)25-20/h1-13H
InChI Key DCUBTFGDURWEFR-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H13NO3
Molecular Weight 327.30 g/mol
Exact Mass 327.08954328 g/mol
Topological Polar Surface Area (TPSA) 55.70 Ų
XlogP 4.30
Atomic LogP (AlogP) 4.09
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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SCHEMBL1478089
AKOS024334370
NSC-255313
2-(2-benzoylphenyl)-4h-3,1-benzoxazinone
J3.510.923D
2-(2-Benzoylphenyl)-4H-3,1-benzooxazine-4-one

2D Structure

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2D Structure of 2-(2-Benzoylphenyl)-4h-3,1-benzoxazinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 - 0.5658 56.58%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.8257 82.57%
OATP2B1 inhibitior - 0.8652 86.52%
OATP1B1 inhibitior + 0.9265 92.65%
OATP1B3 inhibitior + 0.9604 96.04%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.6792 67.92%
P-glycoprotein inhibitior - 0.5675 56.75%
P-glycoprotein substrate - 0.8770 87.70%
CYP3A4 substrate - 0.6174 61.74%
CYP2C9 substrate - 0.8140 81.40%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8622 86.22%
CYP2C9 inhibition - 0.6643 66.43%
CYP2C19 inhibition - 0.6300 63.00%
CYP2D6 inhibition - 0.9482 94.82%
CYP1A2 inhibition + 0.7433 74.33%
CYP2C8 inhibition + 0.6569 65.69%
CYP inhibitory promiscuity - 0.8804 88.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6021 60.21%
Eye corrosion - 0.9929 99.29%
Eye irritation - 0.6947 69.47%
Skin irritation - 0.7438 74.38%
Skin corrosion - 0.9741 97.41%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4017 40.17%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.7875 78.75%
skin sensitisation - 0.6710 67.10%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.4594 45.94%
Acute Oral Toxicity (c) III 0.5058 50.58%
Estrogen receptor binding + 0.9309 93.09%
Androgen receptor binding + 0.7976 79.76%
Thyroid receptor binding + 0.6005 60.05%
Glucocorticoid receptor binding + 0.6731 67.31%
Aromatase binding + 0.8504 85.04%
PPAR gamma + 0.8235 82.35%
Honey bee toxicity - 0.9007 90.07%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.6895 68.95%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.84% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 96.84% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 96.20% 87.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.19% 95.50%
CHEMBL2535 P11166 Glucose transporter 90.61% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.47% 86.33%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 90.14% 96.47%
CHEMBL2581 P07339 Cathepsin D 90.06% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.55% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.95% 83.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.81% 91.11%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 85.58% 89.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.69% 96.67%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 81.47% 100.00%

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.
Coriandrum sativum
Platycodon grandiflorus

Cross-Links

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PubChem 318588
NPASS NPC177411
LOTUS LTS0203197
wikiData Q105103675