NPs Basic Information
|
Name |
1,2-Benzenedicarboxylicacid, bis (2-methylpropyl) ester
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| Molecular Formula | C16H20O4 | |
| IUPAC Name* |
2-O-(2-methylprop-2-enyl)1-O-(2-methylpropyl)benzene-1,2-dicarboxylate
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|
| SMILES |
C=C(C)COC(=O)c1ccccc1C(=O)OCC(C)C
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|
| InChI |
InChI=1S/C16H20O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,12H,1,9-10H2,2-4H3
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|
| InChIKey |
RUGXJKRXAZIUDA-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 276.33 | ALogp: | 3.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.582 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.41 | MDCK Permeability: | 0.00003710 |
| Pgp-inhibitor: | 0.036 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.118 |
| 30% Bioavailability (F30%): | 0.943 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.101 | Plasma Protein Binding (PPB): | 83.29% |
| Volume Distribution (VD): | 1.405 | Fu: | 10.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.814 | CYP1A2-substrate: | 0.127 |
| CYP2C19-inhibitor: | 0.911 | CYP2C19-substrate: | 0.093 |
| CYP2C9-inhibitor: | 0.796 | CYP2C9-substrate: | 0.23 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.114 |
| CYP3A4-inhibitor: | 0.074 | CYP3A4-substrate: | 0.163 |
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ADMET: Excretion
| Clearance (CL): | 12.855 | Half-life (T1/2): | 0.604 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.019 |
| Drug-inuced Liver Injury (DILI): | 0.653 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.008 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.578 | Carcinogencity: | 0.481 |
| Eye Corrosion: | 0.11 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.068 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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