Compound information
- Natural Products
- ZC1716325
- Molecular Formula
- C18H21N3O2
- Molecular Weight
- 311.163376912 g/mol
- Structure
-
- IUPAC Name
- N-(3-methoxyphenyl)-4-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C18H21N3O2/c1-23-17-9-5-6-15(14-17)19-18(22)21-12-10-20(11-13-21)16-7-3-2-4-8-16/h2-9,14H,10-13H2,1H3,(H,19,22)
- InChI Key
- LVCGLAKBTZIFOC-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)N2CCN(c3ccccc3)CC2)c1
- Source
- ZINC000006715534
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 | 3.256 |
| LogS | -4.156 | LogD | 3.258 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.702 | Pgp substrate | 0.238 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.896 | Caco-2 | -4.84 |
| MDCK | -4.834 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.113 | PPB | 95.482 |
| VD | 0.845 | Fu | 1.548 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.614 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.463 | CYP2B6 substrate | 0.66 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.878 |
| CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.571 |
| CYP2C9 substrate | 0.189 | CYP2D6 inhibitor | 0.648 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.926 |
| CYP3A4 inhibitor | 0.455 | CYP3A4 substrate | 0.938 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.884 | CL | 7.785 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.975 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.347 |
| FDAMDD | 0.418 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.92 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.075 | Respiratory Toxicity | 0.832 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.233 | IGC50 | 3.901 |
| LC50FM | 1.987 | LC50DM | -3.803 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.354 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.851 | NR-Aromatase | 0.029 |
| NR-ER | 0.691 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.254 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.657 | SR-HSE | 0.109 |
| SR-MMP | 0.186 | SR-p53 | 0.179 |
Similar covalent drugs
No similar covalent drugs found for this compound.