Compound information
- Natural Products
- ZC2143359
- Molecular Formula
- C18H19ClFN3O
- Molecular Weight
- 347.120068128 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19ClFN3O/c19-16-3-1-2-4-17(16)21-18(24)23-11-9-22(10-12-23)13-14-5-7-15(20)8-6-14/h1-8H,9-13H2,(H,21,24)
- InChI Key
- YFPDOWJGRCAOKS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1
- Source
- ZINC000020508095
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.619 |
| LogS | -3.813 | LogD | 3.829 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.405 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.98 | Caco-2 | -4.621 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.774 | PPB | 95.471 |
| VD | 2.908 | Fu | 1.336 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.073 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.81 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.8 | CYP2C19 substrate | 0.831 |
| CYP2C8 substrate | 0.914 | CYP2C9 inhibitor | 0.72 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.984 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.892 |
| CYP3A4 inhibitor | 0.111 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.144 | CL | 9.537 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.991 | Hepatotoxicity | 0.623 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.776 |
| FDAMDD | 0.636 | Skin Sensitization | 0.441 |
| Carcinogenicity | 0.048 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.782 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.545 | IGC50 | 3.455 |
| LC50FM | 1.854 | LC50DM | -1.119 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.416 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.563 | NR-Aromatase | 0.026 |
| NR-ER | 0.341 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.177 | SR-ARE | 0.871 |
| SR-ATAD5 | 0.348 | SR-HSE | 0.125 |
| SR-MMP | 0.021 | SR-p53 | 0.076 |
Similar covalent drugs
No similar covalent drugs found for this compound.