Compound information
- Natural Products
- ZC1193082
- Molecular Formula
- C15H22ClN3O
- Molecular Weight
- 295.145140004 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-isopropyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H22ClN3O/c1-11(2)17-15(20)19-8-6-18(7-9-19)14-10-13(16)5-4-12(14)3/h4-5,10-11H,6-9H2,1-3H3,(H,17,20)
- InChI Key
- HJSKNBBVKXWRFU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)NC(C)C)CC1
- Source
- ZINC000008747300
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| 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 | 3.494 |
| LogS | -3.746 | LogD | 3.362 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.232 | Pgp substrate | 0.993 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.652 |
| MDCK | -4.936 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.67 | PPB | 92.292 |
| VD | 0.981 | Fu | 1.08 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.705 | CYP1A2 substrate | 0.701 |
| CYP2A6 substrate | 0.557 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.787 | CYP2C9 inhibitor | 0.251 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.207 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.899 |
| CYP3A4 inhibitor | 0.266 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.473 | CL | 3.412 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.567 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.487 |
| FDAMDD | 0.263 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.907 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.291 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.495 | IGC50 | 2.993 |
| LC50FM | 2.85 | LC50DM | -2.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.244 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.011 | NR-Aromatase | 0.04 |
| NR-ER | 0.286 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.167 | SR-ARE | 0.473 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.086 |
| SR-MMP | 0.007 | SR-p53 | 0.016 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.