Compound information
- Natural Products
- ZC2614599
- Molecular Formula
- C23H25N3O2
- Molecular Weight
- 375.19467704 g/mol
- Structure
-
- IUPAC Name
- 4-[(4-methoxyphenyl)methyl]-N-(1-naphthyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C23H25N3O2/c1-28-20-11-9-18(10-12-20)17-25-13-15-26(16-14-25)23(27)24-22-8-4-6-19-5-2-3-7-21(19)22/h2-12H,13-17H2,1H3,(H,24,27)
- InChI Key
- AVZNHMDJWJLGPF-UHFFFAOYSA-N
- SMILES
- COc1ccc(CN2CCN(C(=O)Nc3cccc4ccccc34)CC2)cc1
- Source
- ZINC000020543180
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.871 |
| LogS | -4.725 | LogD | 4.018 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.964 | Pgp substrate | 0.746 |
| HIA | 0.968 | F20 % | 0.981 |
| F30 % | 0.771 | Caco-2 | -4.613 |
| MDCK | -4.951 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.286 | PPB | 97.152 |
| VD | 1.936 | Fu | 1.404 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.307 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.707 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.83 | CYP2C9 inhibitor | 0.514 |
| CYP2C9 substrate | 0.977 | CYP2D6 inhibitor | 0.919 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.845 |
| CYP3A4 inhibitor | 0.405 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.306 | CL | 9.815 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.994 | Hepatotoxicity | 0.333 |
| Mutagenicity | 0.049 | Rat Oral Acute Toxicity | 0.698 |
| FDAMDD | 0.292 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.038 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.946 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.575 | IGC50 | 4.446 |
| LC50FM | 1.708 | LC50DM | -3.013 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.395 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.794 | NR-Aromatase | 0.03 |
| NR-ER | 0.406 | NR-ER-LBD | 0.394 |
| NR-PPAR-gamma | 0.301 | SR-ARE | 0.898 |
| SR-ATAD5 | 0.53 | SR-HSE | 0.128 |
| SR-MMP | 0.125 | SR-p53 | 0.366 |
Similar covalent drugs
No similar covalent drugs found for this compound.