Compound information
- Natural Products
- ZC1825805
- Molecular Formula
- C19H21F2N3O2
- Molecular Weight
- 361.160183352 g/mol
- Structure
-
- IUPAC Name
- N-(2,4-difluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21F2N3O2/c1-26-16-4-2-3-14(11-16)13-23-7-9-24(10-8-23)19(25)22-18-6-5-15(20)12-17(18)21/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
- InChI Key
- KVWHEUVSGOLEQL-UHFFFAOYSA-N
- SMILES
- COc1cccc(CN2CCN(C(=O)Nc3ccc(F)cc3F)CC2)c1
- Source
- ZINC000020274206
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 44.81 Å2 | LogP | 3.273 |
| LogS | -3.602 | LogD | 3.599 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.956 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.983 | Caco-2 | -4.528 |
| MDCK | -4.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.602 | PPB | 91.211 |
| VD | 2.169 | Fu | 0.98 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.003 | CYP1A2 substrate | 0.779 |
| CYP2A6 substrate | 0.801 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.958 |
| CYP2C8 substrate | 0.915 | CYP2C9 inhibitor | 0.608 |
| CYP2C9 substrate | 0.807 | CYP2D6 inhibitor | 0.974 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.93 |
| CYP3A4 inhibitor | 0.535 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.241 | CL | 10.122 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.99 | Hepatotoxicity | 0.953 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.788 |
| FDAMDD | 0.533 | Skin Sensitization | 0.71 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.959 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.617 | IGC50 | 3.426 |
| LC50FM | -0.49 | LC50DM | -1.103 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.454 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.676 | NR-Aromatase | 0.029 |
| NR-ER | 0.36 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.176 | SR-ARE | 0.855 |
| SR-ATAD5 | 0.325 | SR-HSE | 0.081 |
| SR-MMP | 0.012 | SR-p53 | 0.061 |
Similar covalent drugs
No similar covalent drugs found for this compound.