Compound information
- Natural Products
- ZC1408339
- Molecular Formula
- C19H21FN4O2
- Molecular Weight
- 356.164854132 g/mol
- Structure
-
- IUPAC Name
- 4-[2-(3-fluoroanilino)-2-oxo-ethyl]-N-phenyl-piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21FN4O2/c20-15-5-4-8-17(13-15)21-18(25)14-23-9-11-24(12-10-23)19(26)22-16-6-2-1-3-7-16/h1-8,13H,9-12,14H2,(H,21,25)(H,22,26)
- InChI Key
- VCYDTUYFOQEJLQ-UHFFFAOYSA-N
- SMILES
- O=C(CN1CCN(C(=O)Nc2ccccc2)CC1)Nc1cccc(F)c1
- Source
- ZINC000057323237
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 | 2 |
| Topological Polar Surface Area | 64.68 Å2 | LogP | 2.481 |
| LogS | -3.194 | LogD | 3.268 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.93 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.91 | Caco-2 | -5.264 |
| MDCK | -5.72 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.211 | PPB | 77.842 |
| VD | 1.105 | Fu | 1.216 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.611 | CYP1A2 substrate | 0.689 |
| CYP2A6 substrate | 0.714 | CYP2B6 substrate | 0.623 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.919 |
| CYP2C8 substrate | 0.881 | CYP2C9 inhibitor | 0.616 |
| CYP2C9 substrate | 0.919 | CYP2D6 inhibitor | 0.771 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.742 |
| CYP3A4 inhibitor | 0.114 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.78 | CL | 10.227 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.918 | Hepatotoxicity | 0.941 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.676 |
| FDAMDD | 0.276 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.024 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.869 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.048 | IGC50 | 2.674 |
| LC50FM | 0.456 | LC50DM | -0.772 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.422 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.819 | NR-Aromatase | 0.021 |
| NR-ER | 0.364 | NR-ER-LBD | 0.33 |
| NR-PPAR-gamma | 0.207 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.457 | SR-HSE | 0.111 |
| SR-MMP | 0.022 | SR-p53 | 0.205 |
Similar covalent drugs
No similar covalent drugs found for this compound.