Compound information
- Natural Products
- ZC1782190
- Molecular Formula
- C18H18N2O5
- Molecular Weight
- 342.121571676 g/mol
- Structure
-
- IUPAC Name
- ethyl 4-[(3-acetamidophenoxy)carbonylamino]benzoate
- InChI
- InChI=1S/C18H18N2O5/c1-3-24-17(22)13-7-9-14(10-8-13)20-18(23)25-16-6-4-5-15(11-16)19-12(2)21/h4-11H,3H2,1-2H3,(H,19,21)(H,20,23)
- InChI Key
- QDRBOIIYOQKADS-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccc(NC(=O)Oc2cccc(NC(C)=O)c2)cc1
- Source
- ZINC000000399743
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.73 Å2 | LogP | 3.299 |
| LogS | -4.69 | LogD | 2.968 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.986 | Pgp substrate | 0.069 |
| HIA | 0.961 | F20 % | 0.766 |
| F30 % | 0.026 | Caco-2 | -4.816 |
| MDCK | -4.995 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.308 | PPB | 86.063 |
| VD | 0.976 | Fu | 1.782 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.717 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.85 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.743 |
| CYP2C9 substrate | 0.609 | CYP2D6 inhibitor | 0.938 |
| CYP2D6 substrate | 0.756 | CYP2E1 substrate | 0.457 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.92 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.756 | CL | 5.664 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.26 |
| Mutagenicity | 0.241 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.404 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.087 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.023 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.927 | IGC50 | 3.559 |
| LC50FM | 5.138 | LC50DM | 5.107 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.437 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.774 | NR-Aromatase | 0.037 |
| NR-ER | 0.879 | NR-ER-LBD | 0.567 |
| NR-PPAR-gamma | 0.721 | SR-ARE | 0.719 |
| SR-ATAD5 | 0.719 | SR-HSE | 0.163 |
| SR-MMP | 0.937 | SR-p53 | 0.771 |
Similar covalent drugs
No similar covalent drugs found for this compound.