Compound information
- Natural Products
- ZC1153529
- Molecular Formula
- C17H17NO4
- Molecular Weight
- 299.115758024 g/mol
- Structure
-
- IUPAC Name
- methyl 4-(benzyloxycarbonylaminomethyl)benzoate
- InChI
- InChI=1S/C17H17NO4/c1-21-16(19)15-9-7-13(8-10-15)11-18-17(20)22-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,18,20)
- InChI Key
- IVQPTKGETJEVAM-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(CNC(=O)OCc2ccccc2)cc1
- Source
- ZINC000072513753
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 3.19 |
| LogS | -4.422 | LogD | 3.892 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.919 | Pgp substrate | 0.247 |
| HIA | 0.968 | F20 % | 0.982 |
| F30 % | 0.002 | Caco-2 | -4.56 |
| MDCK | -4.787 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 90.547 |
| VD | 0.806 | Fu | 1.14 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.725 |
| CYP2A6 substrate | 0.569 | CYP2B6 substrate | 0.715 |
| CYP2C19 inhibitor | 0.986 | CYP2C19 substrate | 0.826 |
| CYP2C8 substrate | 0.838 | CYP2C9 inhibitor | 0.949 |
| CYP2C9 substrate | 0.94 | CYP2D6 inhibitor | 0.359 |
| CYP2D6 substrate | 0.872 | CYP2E1 substrate | 0.252 |
| CYP3A4 inhibitor | 0.72 | CYP3A4 substrate | 0.847 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.709 | CL | 8.22 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.139 | Hepatotoxicity | 0.462 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.245 | Skin Sensitization | 0.02 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.243 | IGC50 | 4.538 |
| LC50FM | 4.325 | LC50DM | 5.2 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.11 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.012 | NR-Aromatase | 0.029 |
| NR-ER | 0.717 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.195 | SR-ARE | 0.069 |
| SR-ATAD5 | 0.654 | SR-HSE | 0.12 |
| SR-MMP | 0.014 | SR-p53 | 0.018 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.