Di-tert-butyl phthalate

Details

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Internal ID c27fc499-dec7-4c15-8029-6674ad5f9f3f
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name ditert-butyl benzene-1,2-dicarboxylate
SMILES (Canonical) CC(C)(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)(C)C
SMILES (Isomeric) CC(C)(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)(C)C
InChI InChI=1S/C16H22O4/c1-15(2,3)19-13(17)11-9-7-8-10-12(11)14(18)20-16(4,5)6/h7-10H,1-6H3
InChI Key RYCNBIYTZSGSPI-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C16H22O4
Molecular Weight 278.34 g/mol
Exact Mass 278.15180918 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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30448-43-2
ditert-butyl benzene-1,2-dicarboxylate
EINECS 250-204-0
Ditertbutyl phthalate
Di-tert-butylphthalate
Di-(terc-butilperoxi)ftalato
SCHEMBL109178
Diperoxyphtalate de tert-butyle
Phthalic acid ditert-butyl ester
DTXSID10184527
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Di-tert-butyl phthalate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 + 0.6447 64.47%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.9179 91.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9693 96.93%
OATP1B3 inhibitior + 0.9663 96.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8190 81.90%
P-glycoprotein inhibitior - 0.8583 85.83%
P-glycoprotein substrate - 0.9896 98.96%
CYP3A4 substrate - 0.6855 68.55%
CYP2C9 substrate - 0.7945 79.45%
CYP2D6 substrate - 0.8429 84.29%
CYP3A4 inhibition - 0.6993 69.93%
CYP2C9 inhibition - 0.7509 75.09%
CYP2C19 inhibition - 0.8498 84.98%
CYP2D6 inhibition - 0.9516 95.16%
CYP1A2 inhibition - 0.7725 77.25%
CYP2C8 inhibition - 0.8437 84.37%
CYP inhibitory promiscuity - 0.7105 71.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5052 50.52%
Carcinogenicity (trinary) Non-required 0.6250 62.50%
Eye corrosion - 0.6699 66.99%
Eye irritation + 0.9675 96.75%
Skin irritation - 0.8051 80.51%
Skin corrosion - 0.9842 98.42%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7243 72.43%
Micronuclear - 0.8326 83.26%
Hepatotoxicity + 0.5605 56.05%
skin sensitisation + 0.5277 52.77%
Respiratory toxicity - 0.9444 94.44%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.6276 62.76%
Acute Oral Toxicity (c) III 0.4815 48.15%
Estrogen receptor binding + 0.7158 71.58%
Androgen receptor binding - 0.5126 51.26%
Thyroid receptor binding - 0.5171 51.71%
Glucocorticoid receptor binding - 0.7494 74.94%
Aromatase binding + 0.6519 65.19%
PPAR gamma + 0.6089 60.89%
Honey bee toxicity - 0.9594 95.94%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9865 98.65%

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 95.27% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.87% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.78% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.73% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.01% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.60% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.24% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.33% 95.50%

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.
Panax ginseng
Panax notoginseng

Cross-Links

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PubChem 121712
NPASS NPC300748