Compound information
- Natural Products
- ZC1281432
- Molecular Formula
- C16H22ClN3O
- Molecular Weight
- 307.145140004 g/mol
- Structure
-
- IUPAC Name
- [4-(5-chloro-2-methyl-phenyl)piperazin-1-yl]-pyrrolidin-1-yl-methanone
- InChI
- InChI=1S/C16H22ClN3O/c1-13-4-5-14(17)12-15(13)18-8-10-20(11-9-18)16(21)19-6-2-3-7-19/h4-5,12H,2-3,6-11H2,1H3
- InChI Key
- TYUZFDKKKZOPHO-UHFFFAOYSA-N
- SMILES
- Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1
- Source
- ZINC000016622479
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.79 Å2 | LogP | 3.511 |
| LogS | -3.703 | LogD | 3.127 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.101 | Pgp substrate | 0.238 |
| HIA | 0.973 | F20 % | 0.992 |
| F30 % | 0.393 | Caco-2 | -4.441 |
| MDCK | -5.025 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.855 | PPB | 88.918 |
| VD | 0.838 | Fu | 1.089 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.39 | CYP1A2 substrate | 0.636 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.689 |
| CYP2C19 inhibitor | 0.741 | CYP2C19 substrate | 0.805 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.493 |
| CYP2C9 substrate | 0.756 | CYP2D6 inhibitor | 0.122 |
| CYP2D6 substrate | 0.981 | CYP2E1 substrate | 0.953 |
| CYP3A4 inhibitor | 0.263 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.431 | CL | 2.535 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.874 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.815 |
| FDAMDD | 0.508 | Skin Sensitization | 0.309 |
| Carcinogenicity | 0.886 | Eye Corrosion | 0.209 |
| Eye Irritation | 0.245 | Respiratory Toxicity | 0.211 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.745 | IGC50 | 3.169 |
| LC50FM | -2.384 | LC50DM | -3.681 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.561 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.469 | NR-Aromatase | 0.087 |
| NR-ER | 0.33 | NR-ER-LBD | 0.351 |
| NR-PPAR-gamma | 0.152 | SR-ARE | 0.812 |
| SR-ATAD5 | 0.326 | SR-HSE | 0.236 |
| SR-MMP | 0.01 | SR-p53 | 0.07 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.