Compound information
- Natural Products
- ZC2836875
- Molecular Formula
- C21H17NO4
- Molecular Weight
- 347.115758024 g/mol
- Structure
-
- IUPAC Name
- [4-[methyl(phenyl)carbamoyl]oxyphenyl] benzoate
- InChI
- InChI=1S/C21H17NO4/c1-22(17-10-6-3-7-11-17)21(24)26-19-14-12-18(13-15-19)25-20(23)16-8-4-2-5-9-16/h2-15H,1H3
- InChI Key
- QQHSPGRKHOAHOU-UHFFFAOYSA-N
- SMILES
- CN(C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1)c1ccccc1
- Source
- ZINC000000608868
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 55.84 Å2 | LogP | 4.274 |
| LogS | -5.306 | LogD | 3.847 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.025 |
| HIA | 0.965 | F20 % | 0.803 |
| F30 % | 0.118 | Caco-2 | -4.655 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 88.599 |
| VD | 1.293 | Fu | 1.919 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.148 | CYP1A2 substrate | 0.636 |
| CYP2A6 substrate | 0.434 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.935 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.699 | CYP2C9 inhibitor | 0.936 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.618 | CYP2E1 substrate | 0.513 |
| CYP3A4 inhibitor | 0.021 | CYP3A4 substrate | 0.929 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.824 | CL | 6.321 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.751 | Hepatotoxicity | 0.638 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.022 |
| FDAMDD | 0.492 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.891 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.067 | Respiratory Toxicity | 0.31 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.991 | IGC50 | 5.553 |
| LC50FM | 6.068 | LC50DM | 5.145 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.497 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.483 | NR-Aromatase | 0.146 |
| NR-ER | 0.943 | NR-ER-LBD | 0.646 |
| NR-PPAR-gamma | 0.665 | SR-ARE | 0.666 |
| SR-ATAD5 | 0.713 | SR-HSE | 0.497 |
| SR-MMP | 0.749 | SR-p53 | 0.653 |
Similar covalent drugs
No similar covalent drugs found for this compound.