Compound information
- Natural Products
- ZC2435589
- Molecular Formula
- C19H22ClN3O
- Molecular Weight
- 343.145140004 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-(p-tolyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H22ClN3O/c1-14-3-7-17(8-4-14)21-19(24)23-11-9-22(10-12-23)18-13-16(20)6-5-15(18)2/h3-8,13H,9-12H2,1-2H3,(H,21,24)
- InChI Key
- ZFISYMUVOPQLPA-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
- Source
- ZINC000002532777
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.733 |
| LogS | -5.745 | LogD | 4.22 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.987 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.838 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.006 | PPB | 98.871 |
| VD | 0.95 | Fu | 1.881 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.08 | CYP1A2 substrate | 0.838 |
| CYP2A6 substrate | 0.712 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.822 | CYP2C19 substrate | 0.908 |
| CYP2C8 substrate | 0.93 | CYP2C9 inhibitor | 0.573 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.183 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.569 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.454 | CL | 3.848 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.954 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.208 |
| FDAMDD | 0.347 | Skin Sensitization | 0.913 |
| Carcinogenicity | 0.978 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.081 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.796 | IGC50 | 3.718 |
| LC50FM | 1.95 | LC50DM | -3.568 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.435 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.821 | NR-Aromatase | 0.181 |
| NR-ER | 0.541 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.315 | SR-ARE | 0.842 |
| SR-ATAD5 | 0.573 | SR-HSE | 0.125 |
| SR-MMP | 0.362 | SR-p53 | 0.546 |
Similar covalent drugs
No similar covalent drugs found for this compound.