Compound information
- Natural Products
- ZC3163949
- Molecular Formula
- C24H28N4O2
- Molecular Weight
- 404.221226136 g/mol
- Structure
-
- IUPAC Name
- 4-[(1-methylimidazol-2-yl)methyl]-N-[4-(3-methylphenoxy)phenyl]piperidine-1-carboxamide
- InChI
- InChI=1S/C24H28N4O2/c1-18-4-3-5-22(16-18)30-21-8-6-20(7-9-21)26-24(29)28-13-10-19(11-14-28)17-23-25-12-15-27(23)2/h3-9,12,15-16,19H,10-11,13-14,17H2,1-2H3,(H,26,29)
- InChI Key
- WRCRAOLECWUPMV-UHFFFAOYSA-N
- SMILES
- Cc1cccc(Oc2ccc(NC(=O)N3CCC(Cc4nccn4C)CC3)cc2)c1
- Source
- ZINC000095430997
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.39 Å2 | LogP | 4.327 |
| LogS | -4.537 | LogD | 3.834 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.95 |
| HIA | 0.966 | F20 % | 0.986 |
| F30 % | 0.965 | Caco-2 | -5.189 |
| MDCK | -5.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.071 | PPB | 93.536 |
| VD | 0.921 | Fu | 1.817 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.226 | CYP1A2 substrate | 0.804 |
| CYP2A6 substrate | 0.482 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.922 | CYP2C19 substrate | 0.858 |
| CYP2C8 substrate | 0.87 | CYP2C9 inhibitor | 0.638 |
| CYP2C9 substrate | 0.768 | CYP2D6 inhibitor | 0.257 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.689 |
| CYP3A4 inhibitor | 0.774 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.575 | CL | 6.947 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.974 | Hepatotoxicity | 0.597 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.055 |
| FDAMDD | 0.868 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.952 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.583 | IGC50 | 4.293 |
| LC50FM | -1.627 | LC50DM | -1.194 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.814 | NR-Aromatase | 0.969 |
| NR-ER | 0.623 | NR-ER-LBD | 0.341 |
| NR-PPAR-gamma | 0.339 | SR-ARE | 0.886 |
| SR-ATAD5 | 0.567 | SR-HSE | 0.458 |
| SR-MMP | 0.804 | SR-p53 | 0.298 |
Similar covalent drugs
No similar covalent drugs found for this compound.