Compound information
- Natural Products
- ZC1710756
- Molecular Formula
- C18H21N3O2
- Molecular Weight
- 311.163376912 g/mol
- Structure
-
- IUPAC Name
- N-(4-methoxyphenyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O2/c1-23-17-9-7-15(8-10-17)19-18(22)21-13-11-20(12-14-21)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,22)
- InChI Key
- RBJUDQZCCGWAIM-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1
- Source
- ZINC000000380138
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.166 |
| LogS | -4.192 | LogD | 3.066 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.677 | Pgp substrate | 0.884 |
| HIA | 0.967 | F20 % | 0.994 |
| F30 % | 0.793 | Caco-2 | -4.834 |
| MDCK | -4.825 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.034 | PPB | 92.753 |
| VD | 0.965 | Fu | 1.478 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.1 | CYP1A2 substrate | 0.695 |
| CYP2A6 substrate | 0.564 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.677 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.702 | CYP2C9 inhibitor | 0.556 |
| CYP2C9 substrate | 0.835 | CYP2D6 inhibitor | 0.08 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.919 |
| CYP3A4 inhibitor | 0.121 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.8 | CL | 8.036 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.975 | Hepatotoxicity | 0.941 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.422 |
| FDAMDD | 0.324 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.961 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.055 | Respiratory Toxicity | 0.796 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.166 | IGC50 | 3.966 |
| LC50FM | 0.521 | LC50DM | -5.503 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.454 | NR-AR-LBD | 0.2 |
| NR-AhR | 0.856 | NR-Aromatase | 0.032 |
| NR-ER | 0.73 | NR-ER-LBD | 0.395 |
| NR-PPAR-gamma | 0.268 | SR-ARE | 0.88 |
| SR-ATAD5 | 0.725 | SR-HSE | 0.107 |
| SR-MMP | 0.261 | SR-p53 | 0.515 |
Similar covalent drugs
No similar covalent drugs found for this compound.