Compound information
- Natural Products
- ZC1770700
- Molecular Formula
- C18H21ClN4O
- Molecular Weight
- 344.140388972 g/mol
- Structure
-
- IUPAC Name
- N-(5-chloro-2-methyl-phenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21ClN4O/c1-14-2-3-16(19)12-17(14)21-18(24)23-10-8-22(9-11-23)13-15-4-6-20-7-5-15/h2-7,12H,8-11,13H2,1H3,(H,21,24)
- InChI Key
- HKLMJKPHRLXINJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1NC(=O)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000013324730
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 2.794 |
| LogS | -2.943 | LogD | 3.097 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.976 | Pgp substrate | 0.909 |
| HIA | 0.968 | F20 % | 0.991 |
| F30 % | 0.982 | Caco-2 | -4.713 |
| MDCK | -4.838 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.78 | PPB | 88.647 |
| VD | 1.042 | Fu | 0.459 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.251 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.826 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.929 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.916 | CYP2C9 inhibitor | 0.921 |
| CYP2C9 substrate | 0.989 | CYP2D6 inhibitor | 0.997 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.907 |
| CYP3A4 inhibitor | 0.764 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.395 | CL | 9.032 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.394 | Hepatotoxicity | 0.877 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.924 |
| FDAMDD | 0.513 | Skin Sensitization | 0.933 |
| Carcinogenicity | 0.07 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.709 | IGC50 | 2.609 |
| LC50FM | 2.273 | LC50DM | -0.848 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.315 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.797 | NR-Aromatase | 0.075 |
| NR-ER | 0.32 | NR-ER-LBD | 0.308 |
| NR-PPAR-gamma | 0.157 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.32 | SR-HSE | 0.222 |
| SR-MMP | 0.019 | SR-p53 | 0.062 |
Similar covalent drugs
No similar covalent drugs found for this compound.