1-(2,4-Dimethylphenyl)propan-1-one

Details

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Internal ID 7ebd27bb-071e-4e80-ad6c-86c3ce5ff601
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
IUPAC Name 1-(2,4-dimethylphenyl)propan-1-one
SMILES (Canonical) CCC(=O)C1=C(C=C(C=C1)C)C
SMILES (Isomeric) CCC(=O)C1=C(C=C(C=C1)C)C
InChI InChI=1S/C11H14O/c1-4-11(12)10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
InChI Key UWFRVQVNYNPBEF-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O
Molecular Weight 162.23 g/mol
Exact Mass 162.104465066 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.90
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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35031-55-1
2-4-dimethylpropiophenone
1-Propanone, 1-(2,4-dimethylphenyl)-
1-(2,4-Dimethyl-phenyl)-propan-1-one
2',4'-Dimethylpropiophenone
MFCD01993683
2,4-Dimethylpropiophenone
ethyleneglycoldiglycidylether
SCHEMBL581464
UWFRVQVNYNPBEF-UHFFFAOYSA-N
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 1-(2,4-Dimethylphenyl)propan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9972 99.72%
Caco-2 + 0.9574 95.74%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.8714 87.14%
Subcellular localzation Mitochondria 0.7880 78.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9637 96.37%
OATP1B3 inhibitior + 0.9576 95.76%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8207 82.07%
P-glycoprotein inhibitior - 0.9838 98.38%
P-glycoprotein substrate - 0.9580 95.80%
CYP3A4 substrate - 0.7599 75.99%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7885 78.85%
CYP3A4 inhibition - 0.9316 93.16%
CYP2C9 inhibition - 0.8854 88.54%
CYP2C19 inhibition - 0.7641 76.41%
CYP2D6 inhibition - 0.9191 91.91%
CYP1A2 inhibition + 0.6146 61.46%
CYP2C8 inhibition - 0.7881 78.81%
CYP inhibitory promiscuity + 0.5370 53.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5300 53.00%
Carcinogenicity (trinary) Non-required 0.6025 60.25%
Eye corrosion + 0.6245 62.45%
Eye irritation + 0.9559 95.59%
Skin irritation + 0.7565 75.65%
Skin corrosion - 0.9733 97.33%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6277 62.77%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation + 0.9629 96.29%
Respiratory toxicity - 0.8556 85.56%
Reproductive toxicity - 0.7701 77.01%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity - 0.7219 72.19%
Acute Oral Toxicity (c) III 0.8527 85.27%
Estrogen receptor binding - 0.9360 93.60%
Androgen receptor binding - 0.7775 77.75%
Thyroid receptor binding - 0.7565 75.65%
Glucocorticoid receptor binding - 0.8628 86.28%
Aromatase binding - 0.7042 70.42%
PPAR gamma - 0.8494 84.94%
Honey bee toxicity - 0.9923 99.23%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.6852 68.52%
Fish aquatic toxicity + 0.8028 80.28%

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
CHEMBL2581 P07339 Cathepsin D 92.64% 98.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.75% 81.11%
CHEMBL4208 P20618 Proteasome component C5 88.35% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.75% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 87.07% 94.73%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.17% 87.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.54% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.27% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.03% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.01% 95.56%

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.
Camellia sinensis

Cross-Links

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PubChem 583762
NPASS NPC225706
LOTUS LTS0262599
wikiData Q104375434