Compound information
- Natural Products
- ZC842259
- Molecular Formula
- C13H18ClN3O
- Molecular Weight
- 267.113839876 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-methyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C13H18ClN3O/c1-10-3-4-11(14)9-12(10)16-5-7-17(8-6-16)13(18)15-2/h3-4,9H,5-8H2,1-2H3,(H,15,18)
- InChI Key
- ZYCRELQQBHUSGG-UHFFFAOYSA-N
- SMILES
- CNC(=O)N1CCN(c2cc(Cl)ccc2C)CC1
- Source
- ZINC000009875438
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.549 |
| LogS | -3.196 | LogD | 2.67 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.484 | Pgp substrate | 0.986 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.969 | Caco-2 | -4.742 |
| MDCK | -5.261 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.852 | PPB | 92.418 |
| VD | 0.719 | Fu | 0.708 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.98 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.665 | CYP2B6 substrate | 0.719 |
| CYP2C19 inhibitor | 0.81 | CYP2C19 substrate | 0.823 |
| CYP2C8 substrate | 0.803 | CYP2C9 inhibitor | 0.102 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.088 |
| CYP2D6 substrate | 0.978 | CYP2E1 substrate | 0.935 |
| CYP3A4 inhibitor | 0.365 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.618 | CL | 4.814 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.142 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.516 |
| FDAMDD | 0.418 | Skin Sensitization | 0.449 |
| Carcinogenicity | 0.945 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.073 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.23 | IGC50 | 2.542 |
| LC50FM | 2.149 | LC50DM | -3.81 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.255 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.156 | NR-Aromatase | 0.028 |
| NR-ER | 0.348 | NR-ER-LBD | 0.268 |
| NR-PPAR-gamma | 0.171 | SR-ARE | 0.656 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.077 |
| SR-MMP | 0.007 | SR-p53 | 0.024 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.