Compound information
- Natural Products
- ZC321356
- Molecular Formula
- C13H18ClN3O
- Molecular Weight
- 267.113839876 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
- InChI
- InChI=1S/C13H18ClN3O/c1-16-6-8-17(9-7-16)12-4-2-11(3-5-12)15-13(18)10-14/h2-5H,6-10H2,1H3,(H,15,18)
- InChI Key
- UZEDTVBJQKSZOH-UHFFFAOYSA-N
- SMILES
- CN1CCN(c2ccc(NC(=O)CCl)cc2)CC1
- Source
- ZINC000000873937
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 1.328 |
| LogS | -2.568 | LogD | 1.675 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.008 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.858 |
| MDCK | -4.908 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.671 | PPB | 64.972 |
| VD | 1.79 | Fu | 0.038 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.311 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.282 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.821 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.935 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.674 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.944 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.513 | CL | 10.22 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.191 | Hepatotoxicity | 0.952 |
| Mutagenicity | 0.106 | Rat Oral Acute Toxicity | 0.822 |
| FDAMDD | 0.454 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.057 | Eye Corrosion | 0.963 |
| Eye Irritation | 0.147 | Respiratory Toxicity | 0.981 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.23 | IGC50 | 2.944 |
| LC50FM | 2.818 | LC50DM | -0.795 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.379 | NR-AR-LBD | 0.589 |
| NR-AhR | 0.834 | NR-Aromatase | 0.019 |
| NR-ER | 0.322 | NR-ER-LBD | 0.599 |
| NR-PPAR-gamma | 0.786 | SR-ARE | 0.98 |
| SR-ATAD5 | 0.858 | SR-HSE | 0.873 |
| SR-MMP | 0.02 | SR-p53 | 0.851 |
Similar covalent drugs
No similar covalent drugs found for this compound.