Compound information
- Natural Products
- ZC3155973
- Molecular Formula
- C22H19ClN2O4
- Molecular Weight
- 410.103334768 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[4-(benzyloxycarbonylamino)-2-chloro-phenyl]carbamate
- InChI
- InChI=1S/C22H19ClN2O4/c23-19-13-18(24-21(26)28-14-16-7-3-1-4-8-16)11-12-20(19)25-22(27)29-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,24,26)(H,25,27)
- InChI Key
- QCMXAWRGOMUKHN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(NC(=O)OCc2ccccc2)c(Cl)c1)OCc1ccccc1
- Source
- ZINC000001583199
Warheads
- Carbamate
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 76.66 Å2 | LogP | 5.036 |
| LogS | -6.139 | LogD | 3.29 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.521 | Pgp substrate | 0.083 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.397 | Caco-2 | -4.523 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.031 | PPB | 97.423 |
| VD | 0.358 | Fu | 2.285 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.584 | CYP2B6 substrate | 0.702 |
| CYP2C19 inhibitor | 0.988 | CYP2C19 substrate | 0.918 |
| CYP2C8 substrate | 0.942 | CYP2C9 inhibitor | 0.897 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.947 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.659 |
| CYP3A4 inhibitor | 0.414 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.499 | CL | 6.748 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.554 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.952 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.776 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.056 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.302 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.317 | IGC50 | 5.336 |
| LC50FM | 5.675 | LC50DM | 7.009 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.418 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.952 | NR-Aromatase | 0.102 |
| NR-ER | 0.914 | NR-ER-LBD | 0.566 |
| NR-PPAR-gamma | 0.78 | SR-ARE | 0.896 |
| SR-ATAD5 | 0.813 | SR-HSE | 0.667 |
| SR-MMP | 0.957 | SR-p53 | 0.831 |
Similar covalent drugs
No similar covalent drugs found for this compound.