Compound information
- Natural Products
- ZC847636
- Molecular Formula
- C12H16ClN3O
- Molecular Weight
- 253.098189812 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-methyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C12H16ClN3O/c1-15-6-8-16(9-7-15)12(17)14-11-5-3-2-4-10(11)13/h2-5H,6-9H2,1H3,(H,14,17)
- InChI Key
- OKMGIZFWVWHTIQ-UHFFFAOYSA-N
- SMILES
- CN1CCN(C(=O)Nc2ccccc2Cl)CC1
- Source
- ZINC000000413852
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 1.665 |
| LogS | -1.633 | LogD | 2.107 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.256 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.895 | Caco-2 | -4.493 |
| MDCK | -4.728 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 58.578 |
| VD | 1.571 | Fu | 0.286 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.714 |
| CYP2C19 inhibitor | 0.12 | CYP2C19 substrate | 0.856 |
| CYP2C8 substrate | 0.778 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.362 | CL | 7.171 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.249 | Hepatotoxicity | 0.139 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.877 |
| FDAMDD | 0.253 | Skin Sensitization | 0.922 |
| Carcinogenicity | 0.193 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.688 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.228 | IGC50 | 2.355 |
| LC50FM | 2.687 | LC50DM | -0.649 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.373 | NR-AR-LBD | 0.203 |
| NR-AhR | 0.379 | NR-Aromatase | 0.017 |
| NR-ER | 0.276 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.161 | SR-ARE | 0.178 |
| SR-ATAD5 | 0.381 | SR-HSE | 0.077 |
| SR-MMP | 0.007 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.