2-tert-Butyl-1,4-dimethoxybenzene

Details

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Internal ID ca67f4ce-b694-42ca-8073-da74df98b767
Taxonomy Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
IUPAC Name 2-tert-butyl-1,4-dimethoxybenzene
SMILES (Canonical) CC(C)(C)C1=C(C=CC(=C1)OC)OC
SMILES (Isomeric) CC(C)(C)C1=C(C=CC(=C1)OC)OC
InChI InChI=1S/C12H18O2/c1-12(2,3)10-8-9(13-4)6-7-11(10)14-5/h6-8H,1-5H3
InChI Key ALVJDUNBMKMTDC-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C12H18O2
Molecular Weight 194.27 g/mol
Exact Mass 194.130679813 g/mol
Topological Polar Surface Area (TPSA) 18.50 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.00
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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2-tert-Butyl-1,4-dimethoxybenzene
2-TERT-BUTYL-1,4-DIMETHOXY-BENZENE
2-(tert-Butyl)-1,4-dimethoxybenzene
Benzene, 2-(1,1-dimethylethyl)-1,4-dimethoxy-
Benzene, 2-tert-butyl-1,4-dimethoxy-
1,4-Dimethoxy-2-tert-butylbenzene
9SXS8Y6R6Z
VETIMOSS
UNII-9SXS8Y6R6Z
SCHEMBL799846
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 2-tert-Butyl-1,4-dimethoxybenzene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.8395 83.95%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.8286 82.86%
Subcellular localzation Mitochondria 0.8807 88.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9661 96.61%
OATP1B3 inhibitior + 0.9788 97.88%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8379 83.79%
P-glycoprotein inhibitior - 0.9564 95.64%
P-glycoprotein substrate - 0.9091 90.91%
CYP3A4 substrate - 0.6162 61.62%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate + 0.3550 35.50%
CYP3A4 inhibition - 0.8244 82.44%
CYP2C9 inhibition - 0.9194 91.94%
CYP2C19 inhibition - 0.6890 68.90%
CYP2D6 inhibition - 0.9274 92.74%
CYP1A2 inhibition + 0.7259 72.59%
CYP2C8 inhibition - 0.6534 65.34%
CYP inhibitory promiscuity - 0.6307 63.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6952 69.52%
Carcinogenicity (trinary) Non-required 0.5282 52.82%
Eye corrosion + 0.8271 82.71%
Eye irritation + 0.9798 97.98%
Skin irritation + 0.5053 50.53%
Skin corrosion - 0.8009 80.09%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4343 43.43%
Micronuclear - 0.9626 96.26%
Hepatotoxicity - 0.6040 60.40%
skin sensitisation + 0.5686 56.86%
Respiratory toxicity - 0.9556 95.56%
Reproductive toxicity - 0.6556 65.56%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.4559 45.59%
Acute Oral Toxicity (c) III 0.8148 81.48%
Estrogen receptor binding - 0.7332 73.32%
Androgen receptor binding - 0.6434 64.34%
Thyroid receptor binding - 0.7039 70.39%
Glucocorticoid receptor binding - 0.8469 84.69%
Aromatase binding - 0.7665 76.65%
PPAR gamma - 0.8479 84.79%
Honey bee toxicity - 0.9530 95.30%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.8100 81.00%
Fish aquatic toxicity + 0.8617 86.17%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.92% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.01% 95.56%
CHEMBL2535 P11166 Glucose transporter 86.80% 98.75%
CHEMBL4208 P20618 Proteasome component C5 86.47% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.41% 94.00%
CHEMBL1907 P15144 Aminopeptidase N 86.17% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.68% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 82.89% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.59% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.94% 97.14%

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.
Schisandra chinensis

Cross-Links

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PubChem 88792
NPASS NPC292338