Compound information
- Natural Products
- ZC775587
- Molecular Formula
- C11H11Cl2NO4
- Molecular Weight
- 291.006513192 g/mol
- Structure
-
- IUPAC Name
- methyl 3-chloro-2-[(2-chloroacetyl)amino]-5-methoxy-benzoate
- InChI
- InChI=1S/C11H11Cl2NO4/c1-17-6-3-7(11(16)18-2)10(8(13)4-6)14-9(15)5-12/h3-4H,5H2,1-2H3,(H,14,15)
- InChI Key
- FULRQUXLNWKIEG-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(OC)cc(Cl)c1NC(=O)CCl
- Source
- ZINC001875368275
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.63 Å2 | LogP | 2.368 |
| LogS | -3.568 | LogD | 2.298 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.779 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.894 | Caco-2 | -4.558 |
| MDCK | -4.38 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 96.184 |
| VD | 1.712 | Fu | 1.414 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.794 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.777 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.637 | CYP2C9 inhibitor | 0.33 |
| CYP2C9 substrate | 0.419 | CYP2D6 inhibitor | 0.134 |
| CYP2D6 substrate | 0.463 | CYP2E1 substrate | 0.652 |
| CYP3A4 inhibitor | 0.632 | CYP3A4 substrate | 0.628 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.905 | CL | 10.364 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.146 | Hepatotoxicity | 0.214 |
| Mutagenicity | 0.066 | Rat Oral Acute Toxicity | 0.12 |
| FDAMDD | 0.05 | Skin Sensitization | 0.929 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.065 |
| Eye Irritation | 0.038 | Respiratory Toxicity | 0.863 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.216 | IGC50 | 4.316 |
| LC50FM | 4.524 | LC50DM | 4.191 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.417 | NR-AR-LBD | 0.672 |
| NR-AhR | 0.606 | NR-Aromatase | 0.13 |
| NR-ER | 0.531 | NR-ER-LBD | 0.581 |
| NR-PPAR-gamma | 0.931 | SR-ARE | 0.965 |
| SR-ATAD5 | 0.9 | SR-HSE | 0.855 |
| SR-MMP | 0.005 | SR-p53 | 0.924 |
Similar covalent drugs
No similar covalent drugs found for this compound.