Compound information
- Natural Products
- ZC1113183
- Molecular Formula
- C13H16ClNO3
- Molecular Weight
- 269.081871052 g/mol
- Structure
-
- IUPAC Name
- butyl 4-[(2-chloroacetyl)amino]benzoate
- InChI
- InChI=1S/C13H16ClNO3/c1-2-3-8-18-13(17)10-4-6-11(7-5-10)15-12(16)9-14/h4-7H,2-3,8-9H2,1H3,(H,15,16)
- InChI Key
- OAGNXKQRLZIKND-UHFFFAOYSA-N
- SMILES
- CCCCOC(=O)c1ccc(NC(=O)CCl)cc1
- Source
- ZINC000001671438
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 3.326 |
| LogS | -3.661 | LogD | 2.869 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.706 | Pgp substrate | 0.003 |
| HIA | 0.968 | F20 % | 0.054 |
| F30 % | 0.033 | Caco-2 | -4.825 |
| MDCK | -4.708 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.838 | PPB | 76.187 |
| VD | 1.368 | Fu | 0.994 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.669 |
| CYP2A6 substrate | 0.797 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.827 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.881 |
| CYP2C9 substrate | 0.19 | CYP2D6 inhibitor | 0.175 |
| CYP2D6 substrate | 0.349 | CYP2E1 substrate | 0.493 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.949 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.708 | CL | 11.929 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.385 | Hepatotoxicity | 0.157 |
| Mutagenicity | 0.095 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.071 | Skin Sensitization | 0.527 |
| Carcinogenicity | 0.121 | Eye Corrosion | 0.025 |
| Eye Irritation | 0.889 | Respiratory Toxicity | 0.509 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.548 | IGC50 | 3.987 |
| LC50FM | 4.866 | LC50DM | 4.206 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.563 | NR-AR-LBD | 0.491 |
| NR-AhR | 0.854 | NR-Aromatase | 0.082 |
| NR-ER | 0.834 | NR-ER-LBD | 0.75 |
| NR-PPAR-gamma | 0.939 | SR-ARE | 0.973 |
| SR-ATAD5 | 0.902 | SR-HSE | 0.905 |
| SR-MMP | 0.601 | SR-p53 | 0.925 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.