Compound information
- Natural Products
- ZC2104235
- Molecular Formula
- C15H12ClNO4
- Molecular Weight
- 305.045485544 g/mol
- Structure
-
- IUPAC Name
- 4-(benzyloxycarbonylamino)-2-chloro-benzoic acid
- InChI
- InChI=1S/C15H12ClNO4/c16-13-8-11(6-7-12(13)14(18)19)17-15(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)(H,18,19)
- InChI Key
- XIKMRTIAGOEYJH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCc1ccccc1
- Source
- ZINC000048806977
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 75.63 Å2 | LogP | 3.837 |
| LogS | -3.579 | LogD | 2.953 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.028 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.832 | Caco-2 | -4.808 |
| MDCK | -5.071 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.228 | PPB | 99.37 |
| VD | 0.217 | Fu | 1.727 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.855 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.716 | CYP2B6 substrate | 0.727 |
| CYP2C19 inhibitor | 0.061 | CYP2C19 substrate | 0.818 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.319 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.46 |
| CYP2D6 substrate | 0.382 | CYP2E1 substrate | 0.682 |
| CYP3A4 inhibitor | 0.097 | CYP3A4 substrate | 0.837 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.888 | CL | 1.103 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.303 |
| Mutagenicity | 0.066 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.059 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.005 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.03 | Respiratory Toxicity | 0.067 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.225 | IGC50 | 2.526 |
| LC50FM | 4.06 | LC50DM | 5.345 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.356 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.826 | NR-Aromatase | 0.042 |
| NR-ER | 0.747 | NR-ER-LBD | 0.446 |
| NR-PPAR-gamma | 0.773 | SR-ARE | 0.711 |
| SR-ATAD5 | 0.671 | SR-HSE | 0.27 |
| SR-MMP | 0.344 | SR-p53 | 0.261 |
Similar covalent drugs
No similar covalent drugs found for this compound.