Compound information
- Natural Products
- ZC1769215
- Molecular Formula
- C18H21ClN4O
- Molecular Weight
- 344.140388972 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-2-methyl-phenyl)-4-(4-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21ClN4O/c1-14-16(19)3-2-4-17(14)21-18(24)23-11-9-22(10-12-23)13-15-5-7-20-8-6-15/h2-8H,9-13H2,1H3,(H,21,24)
- InChI Key
- LVUDTMDYKALMIW-UHFFFAOYSA-N
- SMILES
- Cc1c(Cl)cccc1NC(=O)N1CCN(Cc2ccncc2)CC1
- Source
- ZINC000013324347
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 | 2.775 |
| LogS | -3.0 | LogD | 3.09 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.88 | Pgp substrate | 0.721 |
| HIA | 0.968 | F20 % | 0.99 |
| F30 % | 0.981 | Caco-2 | -4.866 |
| MDCK | -4.695 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.721 | PPB | 89.403 |
| VD | 1.328 | Fu | 0.554 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.263 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.816 | CYP2B6 substrate | 0.745 |
| CYP2C19 inhibitor | 0.937 | CYP2C19 substrate | 0.894 |
| CYP2C8 substrate | 0.891 | CYP2C9 inhibitor | 0.952 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.993 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.926 |
| CYP3A4 inhibitor | 0.618 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.474 | CL | 9.832 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.454 | Hepatotoxicity | 0.813 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.883 |
| FDAMDD | 0.564 | Skin Sensitization | 0.976 |
| Carcinogenicity | 0.042 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.564 | IGC50 | 2.739 |
| LC50FM | 2.502 | LC50DM | 0.629 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.407 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.814 | NR-Aromatase | 0.098 |
| NR-ER | 0.342 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.148 | SR-ARE | 0.862 |
| SR-ATAD5 | 0.339 | SR-HSE | 0.229 |
| SR-MMP | 0.017 | SR-p53 | 0.079 |
Similar covalent drugs
No similar covalent drugs found for this compound.