Compound information
- Natural Products
- ZC1772971
- Molecular Formula
- C18H18F3N3O
- Molecular Weight
- 349.140196856 g/mol
- Structure
-
- IUPAC Name
- N-(2,4-difluorophenyl)-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18F3N3O/c19-14-3-1-2-13(10-14)12-23-6-8-24(9-7-23)18(25)22-17-5-4-15(20)11-16(17)21/h1-5,10-11H,6-9,12H2,(H,22,25)
- InChI Key
- ZSMMFDRDLUQNKN-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1F)N1CCN(Cc2cccc(F)c2)CC1
- Source
- ZINC000020363782
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.389 |
| LogS | -3.667 | LogD | 3.791 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.998 | Pgp substrate | 0.95 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.983 | Caco-2 | -4.496 |
| MDCK | -4.792 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.845 | PPB | 93.748 |
| VD | 2.753 | Fu | 1.067 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.843 | CYP2C19 substrate | 0.948 |
| CYP2C8 substrate | 0.926 | CYP2C9 inhibitor | 0.566 |
| CYP2C9 substrate | 0.92 | CYP2D6 inhibitor | 0.942 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.935 |
| CYP3A4 inhibitor | 0.248 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.141 | CL | 8.83 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.653 |
| FDAMDD | 0.826 | Skin Sensitization | 0.67 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.724 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.774 | IGC50 | 3.36 |
| LC50FM | -1.606 | LC50DM | -0.783 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.496 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.65 | NR-Aromatase | 0.035 |
| NR-ER | 0.36 | NR-ER-LBD | 0.285 |
| NR-PPAR-gamma | 0.221 | SR-ARE | 0.85 |
| SR-ATAD5 | 0.286 | SR-HSE | 0.087 |
| SR-MMP | 0.012 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.