1-Ethyl-2,4-dimethylbenzene

Details

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Internal ID bd443e6f-b1ff-44d1-b7cc-7b60b1f38ee8
Taxonomy Benzenoids > Benzene and substituted derivatives > Xylenes > m-Xylenes
IUPAC Name 1-ethyl-2,4-dimethylbenzene
SMILES (Canonical) CCC1=C(C=C(C=C1)C)C
SMILES (Isomeric) CCC1=C(C=C(C=C1)C)C
InChI InChI=1S/C10H14/c1-4-10-6-5-8(2)7-9(10)3/h5-7H,4H2,1-3H3
InChI Key MEMBJMDZWKVOTB-UHFFFAOYSA-N
Popularity 39 references in papers

Physical and Chemical Properties

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Molecular Formula C10H14
Molecular Weight 134.22 g/mol
Exact Mass 134.109550447 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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4-Ethyl-m-xylene
874-41-9
1,3-DIMETHYL-4-ETHYLBENZENE
m-Xylene, 4-ethyl-
Benzene, 1-ethyl-2,4-dimethyl-
1,3-DIMETHYL-4-ETHYL BENZENE
EINECS 212-860-6
NSC 74184
NSC74184
4-Ethyl-1,3-xylene
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-Ethyl-2,4-dimethylbenzene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9970 99.70%
Caco-2 + 0.9640 96.40%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.8857 88.57%
Subcellular localzation Mitochondria 0.5140 51.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9567 95.67%
OATP1B3 inhibitior + 0.9515 95.15%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8695 86.95%
P-glycoprotein inhibitior - 0.9859 98.59%
P-glycoprotein substrate - 0.9751 97.51%
CYP3A4 substrate - 0.7791 77.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.3634 36.34%
CYP3A4 inhibition - 0.9384 93.84%
CYP2C9 inhibition - 0.8712 87.12%
CYP2C19 inhibition - 0.8086 80.86%
CYP2D6 inhibition - 0.8942 89.42%
CYP1A2 inhibition - 0.5650 56.50%
CYP2C8 inhibition - 0.9405 94.05%
CYP inhibitory promiscuity + 0.5342 53.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5200 52.00%
Carcinogenicity (trinary) Non-required 0.4650 46.50%
Eye corrosion + 0.8844 88.44%
Eye irritation + 0.9879 98.79%
Skin irritation + 0.8808 88.08%
Skin corrosion - 0.9250 92.50%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5653 56.53%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.7625 76.25%
skin sensitisation + 0.9635 96.35%
Respiratory toxicity - 0.7889 78.89%
Reproductive toxicity - 0.7556 75.56%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity - 0.5984 59.84%
Acute Oral Toxicity (c) III 0.6993 69.93%
Estrogen receptor binding - 0.9553 95.53%
Androgen receptor binding - 0.6785 67.85%
Thyroid receptor binding - 0.8935 89.35%
Glucocorticoid receptor binding - 0.8829 88.29%
Aromatase binding - 0.8168 81.68%
PPAR gamma - 0.9341 93.41%
Honey bee toxicity - 0.9551 95.51%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9864 98.64%

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 93.40% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 90.63% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.90% 94.80%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.99% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.37% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.12% 86.33%
CHEMBL3568 P29475 Nitric-oxide synthase, brain 81.52% 95.46%
CHEMBL2039 P27338 Monoamine oxidase B 81.26% 92.51%

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.
Artemisia argyi
Artemisia montana
Artemisia princeps
Atractylodes lancea
Atractylodes macrocephala

Cross-Links

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PubChem 13403
NPASS NPC179303