Compound information
- Natural Products
- ZC1774992
- Molecular Formula
- C19H23N3O2
- Molecular Weight
- 325.179026976 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-methoxyphenyl)methyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H23N3O2/c1-24-18-9-5-6-16(14-18)15-21-10-12-22(13-11-21)19(23)20-17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,20,23)
- InChI Key
- WNMQFQPCKCKSLF-UHFFFAOYSA-N
- SMILES
- COc1cccc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1
- Source
- ZINC000016577547
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| 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 | 2.831 |
| LogS | -3.142 | LogD | 3.423 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.707 | Pgp substrate | 0.834 |
| HIA | 0.966 | F20 % | 0.987 |
| F30 % | 0.816 | Caco-2 | -4.767 |
| MDCK | -4.846 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.737 | PPB | 91.806 |
| VD | 1.31 | Fu | 0.986 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.027 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.981 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.827 | CYP2C9 inhibitor | 0.529 |
| CYP2C9 substrate | 0.173 | CYP2D6 inhibitor | 0.958 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.874 |
| CYP3A4 inhibitor | 0.324 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.707 | CL | 10.688 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.963 | Hepatotoxicity | 0.256 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.677 |
| FDAMDD | 0.365 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.032 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.975 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.461 | IGC50 | 3.966 |
| LC50FM | 3.172 | LC50DM | -1.518 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.384 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.552 | NR-Aromatase | 0.02 |
| NR-ER | 0.371 | NR-ER-LBD | 0.317 |
| NR-PPAR-gamma | 0.15 | SR-ARE | 0.828 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.099 |
| SR-MMP | 0.017 | SR-p53 | 0.051 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.