Compound information
- Natural Products
- ZC1205227
- Molecular Formula
- C15H22ClN3O
- Molecular Weight
- 295.145140004 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-chlorophenyl)methyl]-N-isopropyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C15H22ClN3O/c1-12(2)17-15(20)19-9-7-18(8-10-19)11-13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3,(H,17,20)
- InChI Key
- MBOIISSUMOYHDN-UHFFFAOYSA-N
- SMILES
- CC(C)NC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
- Source
- ZINC000023623570
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 2.403 |
| LogS | -2.881 | LogD | 3.144 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.149 | Pgp substrate | 0.996 |
| HIA | 0.956 | F20 % | 0.994 |
| F30 % | 0.974 | Caco-2 | -4.651 |
| MDCK | -4.943 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.98 | PPB | 82.459 |
| VD | 1.358 | Fu | 0.692 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.103 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.767 |
| CYP2C19 inhibitor | 0.697 | CYP2C19 substrate | 0.885 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.181 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.966 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.489 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.178 | CL | 5.817 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.972 | Hepatotoxicity | 0.315 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.838 |
| FDAMDD | 0.176 | Skin Sensitization | 0.623 |
| Carcinogenicity | 0.195 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.847 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.311 | IGC50 | 2.717 |
| LC50FM | 2.974 | LC50DM | -1.487 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.281 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.005 | NR-Aromatase | 0.022 |
| NR-ER | 0.242 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.334 |
| SR-ATAD5 | 0.303 | SR-HSE | 0.093 |
| SR-MMP | 0.008 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.