Compound information
- Natural Products
- ZC1462358
- Molecular Formula
- C18H18FN3O3
- Molecular Weight
- 343.133219656 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(3-hydroxybenzoyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18FN3O3/c19-14-4-2-5-15(12-14)20-18(25)22-9-7-21(8-10-22)17(24)13-3-1-6-16(23)11-13/h1-6,11-12,23H,7-10H2,(H,20,25)
- InChI Key
- ZTIIDMCDCRKHRU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCN(C(=O)c2cccc(O)c2)CC1
- Source
- ZINC000072075018
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.88 Å2 | LogP | 2.026 |
| LogS | -2.866 | LogD | 2.518 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.631 | Pgp substrate | 0.619 |
| HIA | 0.967 | F20 % | 0.966 |
| F30 % | 0.324 | Caco-2 | -4.94 |
| MDCK | -5.565 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.138 | PPB | 79.449 |
| VD | 0.838 | Fu | 1.158 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.046 | CYP1A2 substrate | 0.705 |
| CYP2A6 substrate | 0.545 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.895 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.804 |
| CYP2C9 substrate | 0.11 | CYP2D6 inhibitor | 0.668 |
| CYP2D6 substrate | 0.923 | CYP2E1 substrate | 0.878 |
| CYP3A4 inhibitor | 0.868 | CYP3A4 substrate | 0.943 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.961 | CL | 1.457 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.228 | Hepatotoxicity | 0.788 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.096 |
| FDAMDD | 0.472 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.398 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.019 | Respiratory Toxicity | 0.025 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.104 | IGC50 | 2.89 |
| LC50FM | -5.464 | LC50DM | -2.987 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.487 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.783 | NR-Aromatase | 0.026 |
| NR-ER | 0.795 | NR-ER-LBD | 0.618 |
| NR-PPAR-gamma | 0.256 | SR-ARE | 0.812 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.15 |
| SR-MMP | 0.341 | SR-p53 | 0.187 |
Similar covalent drugs
No similar covalent drugs found for this compound.