Benzophenone

Details

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Internal ID edf0f1a6-dea4-4c00-b82b-b3f728a8ed98
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzophenones
IUPAC Name diphenylmethanone
SMILES (Canonical) C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
SMILES (Isomeric) C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
InChI InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI Key RWCCWEUUXYIKHB-UHFFFAOYSA-N
Popularity 9,817 references in papers

Physical and Chemical Properties

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Molecular Formula C13H10O
Molecular Weight 182.22 g/mol
Exact Mass 182.073164938 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.92
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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119-61-9
diphenylmethanone
Diphenyl ketone
Benzoylbenzene
Phenyl ketone
Methanone, diphenyl-
Ketone, diphenyl
alpha-Oxoditane
Benzene, benzoyl-
alpha-Oxodiphenylmethane
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Benzophenone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9962 99.62%
Caco-2 + 0.9169 91.69%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.8857 88.57%
Subcellular localzation Mitochondria 0.6815 68.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9762 97.62%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6342 63.42%
P-glycoprotein inhibitior - 0.9671 96.71%
P-glycoprotein substrate - 0.9961 99.61%
CYP3A4 substrate - 0.8614 86.14%
CYP2C9 substrate - 0.8245 82.45%
CYP2D6 substrate - 0.7194 71.94%
CYP3A4 inhibition - 0.9524 95.24%
CYP2C9 inhibition - 0.8791 87.91%
CYP2C19 inhibition - 0.5414 54.14%
CYP2D6 inhibition - 0.9505 95.05%
CYP1A2 inhibition + 0.8099 80.99%
CYP2C8 inhibition - 0.8967 89.67%
CYP inhibitory promiscuity + 0.6136 61.36%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.6436 64.36%
Eye corrosion + 0.5197 51.97%
Eye irritation + 1.0000 100.00%
Skin irritation + 0.7559 75.59%
Skin corrosion - 0.9639 96.39%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8170 81.70%
Micronuclear - 0.9241 92.41%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation + 0.9216 92.16%
Respiratory toxicity - 0.9778 97.78%
Reproductive toxicity - 0.9667 96.67%
Mitochondrial toxicity - 0.9500 95.00%
Nephrotoxicity + 0.5417 54.17%
Acute Oral Toxicity (c) IV 0.5950 59.50%
Estrogen receptor binding + 0.5421 54.21%
Androgen receptor binding - 0.5668 56.68%
Thyroid receptor binding - 0.7005 70.05%
Glucocorticoid receptor binding - 0.8393 83.93%
Aromatase binding + 0.6659 66.59%
PPAR gamma - 0.5837 58.37%
Honey bee toxicity - 0.9891 98.91%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8960 89.60%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 25118.9 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL221 P23219 Cyclooxygenase-1 89.83% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.03% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.78% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.14% 95.50%
CHEMBL2535 P11166 Glucose transporter 81.03% 98.75%

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.
Capsicum annuum
Daucus carota
Sauromatum venosum

Cross-Links

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PubChem 3102
NPASS NPC273033
ChEMBL CHEMBL90039
LOTUS LTS0032752
wikiData Q409482