Compound information
- Natural Products
- ZC1709025
- Molecular Formula
- C17H24ClN3O
- Molecular Weight
- 321.160790068 g/mol
- Structure
-
- IUPAC Name
- 4-(5-chloro-2-methyl-phenyl)-N-cyclopentyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C17H24ClN3O/c1-13-6-7-14(18)12-16(13)20-8-10-21(11-9-20)17(22)19-15-4-2-3-5-15/h6-7,12,15H,2-5,8-11H2,1H3,(H,19,22)
- InChI Key
- OKTLAXOBNMAVKE-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)NC2CCCC2)CC1
- Source
- ZINC000009874198
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | 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 | 4.088 |
| LogS | -4.22 | LogD | 3.69 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.796 | Pgp substrate | 0.998 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.976 | Caco-2 | -4.774 |
| MDCK | -5.069 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.498 | PPB | 86.68 |
| VD | 0.828 | Fu | 1.542 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.116 | CYP1A2 substrate | 0.563 |
| CYP2A6 substrate | 0.34 | CYP2B6 substrate | 0.694 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.54 |
| CYP2C9 substrate | 0.238 | CYP2D6 inhibitor | 0.224 |
| CYP2D6 substrate | 0.834 | CYP2E1 substrate | 0.231 |
| CYP3A4 inhibitor | 0.412 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.226 | CL | 2.776 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.818 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.699 |
| FDAMDD | 0.544 | Skin Sensitization | 0.442 |
| Carcinogenicity | 0.451 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.275 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.386 | IGC50 | 3.695 |
| LC50FM | 0.023 | LC50DM | -2.878 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.418 | NR-AR-LBD | 0.158 |
| NR-AhR | 0.3 | NR-Aromatase | 0.093 |
| NR-ER | 0.346 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.223 | SR-ARE | 0.805 |
| SR-ATAD5 | 0.372 | SR-HSE | 0.261 |
| SR-MMP | 0.024 | SR-p53 | 0.107 |
Similar covalent drugs
No similar covalent drugs found for this compound.