Compound information
- Natural Products
- ZC2148121
- Molecular Formula
- C18H19ClFN3O
- Molecular Weight
- 347.120068128 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-chlorophenyl)methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19ClFN3O/c19-15-5-3-4-14(12-15)13-22-8-10-23(11-9-22)18(24)21-17-7-2-1-6-16(17)20/h1-7,12H,8-11,13H2,(H,21,24)
- InChI Key
- IGCKQHKUYXKYHU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1
- Source
- ZINC000020508103
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 | 3.694 |
| LogS | -3.973 | LogD | 3.891 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.989 | Pgp substrate | 0.861 |
| HIA | 0.968 | F20 % | 0.99 |
| F30 % | 0.968 | Caco-2 | -4.593 |
| MDCK | -4.741 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.741 | PPB | 96.868 |
| VD | 1.813 | Fu | 1.204 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.802 |
| CYP2A6 substrate | 0.827 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.928 | CYP2C19 substrate | 0.942 |
| CYP2C8 substrate | 0.909 | CYP2C9 inhibitor | 0.596 |
| CYP2C9 substrate | 0.789 | CYP2D6 inhibitor | 0.965 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.956 |
| CYP3A4 inhibitor | 0.182 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.322 | CL | 9.185 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.981 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.807 |
| FDAMDD | 0.604 | Skin Sensitization | 0.886 |
| Carcinogenicity | 0.035 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.866 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.505 | IGC50 | 3.628 |
| LC50FM | 3.497 | LC50DM | -1.033 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.409 | NR-AR-LBD | 0.195 |
| NR-AhR | 0.557 | NR-Aromatase | 0.025 |
| NR-ER | 0.348 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.864 |
| SR-ATAD5 | 0.324 | SR-HSE | 0.124 |
| SR-MMP | 0.021 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.