Compound information
- Natural Products
- ZC165092
- Molecular Formula
- C9H11ClN2O
- Molecular Weight
- 198.055990652 g/mol
- Structure
-
- IUPAC Name
- N-(4-aminophenyl)-2-chloro-N-methyl-acetamide
- InChI
- InChI=1S/C9H11ClN2O/c1-12(9(13)6-10)8-4-2-7(11)3-5-8/h2-5H,6,11H2,1H3
- InChI Key
- QEIHSYGISQYKFL-UHFFFAOYSA-N
- SMILES
- CN(C(=O)CCl)c1ccc(N)cc1
- Source
- ZINC000150042665
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.33 Å2 | LogP | 0.081 |
| LogS | -1.591 | LogD | 0.62 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.02 |
| HIA | 0.961 | F20 % | 0.979 |
| F30 % | 0.963 | Caco-2 | -4.638 |
| MDCK | -5.005 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.987 | PPB | 62.192 |
| VD | 1.266 | Fu | 0.053 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.589 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.861 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.14 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.876 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.572 | CYP2E1 substrate | 0.823 |
| CYP3A4 inhibitor | 0.464 | CYP3A4 substrate | 0.861 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.459 | CL | 6.977 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.135 | Hepatotoxicity | 0.914 |
| Mutagenicity | 0.465 | Rat Oral Acute Toxicity | 0.791 |
| FDAMDD | 0.112 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.394 | Eye Corrosion | 0.992 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.307 | IGC50 | 3.588 |
| LC50FM | 3.618 | LC50DM | 5.419 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.62 | NR-AR-LBD | 0.759 |
| NR-AhR | 0.95 | NR-Aromatase | 0.189 |
| NR-ER | 0.853 | NR-ER-LBD | 0.721 |
| NR-PPAR-gamma | 0.877 | SR-ARE | 0.987 |
| SR-ATAD5 | 0.935 | SR-HSE | 0.882 |
| SR-MMP | 0.81 | SR-p53 | 0.916 |
Similar covalent drugs
No similar covalent drugs found for this compound.