Compound information
- Natural Products
- ZC2901868
- Molecular Formula
- C23H24ClN3O2
- Molecular Weight
- 409.155704688 g/mol
- Structure
-
- IUPAC Name
- 4-[(5-chloro-2-methoxy-phenyl)methyl]-N-(1-naphthyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H24ClN3O2/c1-29-22-10-9-19(24)15-18(22)16-26-11-13-27(14-12-26)23(28)25-21-8-4-6-17-5-2-3-7-20(17)21/h2-10,15H,11-14,16H2,1H3,(H,25,28)
- InChI Key
- UXOQKUZUIHPJSC-UHFFFAOYSA-N
- SMILES
- COc1ccc(Cl)cc1CN1CCN(C(=O)Nc2cccc3ccccc23)CC1
- Source
- ZINC000013324895
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 4.589 |
| LogS | -5.272 | LogD | 4.297 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.725 |
| HIA | 0.967 | F20 % | 0.986 |
| F30 % | 0.964 | Caco-2 | -4.621 |
| MDCK | -5.07 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.764 | PPB | 98.809 |
| VD | 1.604 | Fu | 1.849 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.937 | CYP1A2 substrate | 0.794 |
| CYP2A6 substrate | 0.723 | CYP2B6 substrate | 0.75 |
| CYP2C19 inhibitor | 0.733 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.914 | CYP2C9 inhibitor | 0.374 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.978 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.94 |
| CYP3A4 inhibitor | 0.35 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.234 | CL | 9.414 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.994 | Hepatotoxicity | 0.722 |
| Mutagenicity | 0.13 | Rat Oral Acute Toxicity | 0.777 |
| FDAMDD | 0.238 | Skin Sensitization | 0.858 |
| Carcinogenicity | 0.026 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.8 | IGC50 | 4.199 |
| LC50FM | 3.106 | LC50DM | -0.833 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.832 | NR-Aromatase | 0.047 |
| NR-ER | 0.4 | NR-ER-LBD | 0.421 |
| NR-PPAR-gamma | 0.354 | SR-ARE | 0.891 |
| SR-ATAD5 | 0.495 | SR-HSE | 0.178 |
| SR-MMP | 0.231 | SR-p53 | 0.586 |
Similar covalent drugs
No similar covalent drugs found for this compound.