Compound information
- Natural Products
- ZC2138928
- Molecular Formula
- C18H19ClFN3O
- Molecular Weight
- 347.120068128 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H19ClFN3O/c19-15-3-1-2-14(12-15)13-22-8-10-23(11-9-22)18(24)21-17-6-4-16(20)5-7-17/h1-7,12H,8-11,13H2,(H,21,24)
- InChI Key
- QRJPVHMTPUIEQB-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(Cc2cccc(Cl)c2)CC1
- Source
- ZINC000020437214
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 | 3.693 |
| LogS | -3.87 | LogD | 3.979 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.897 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.733 |
| MDCK | -4.799 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.639 | PPB | 96.376 |
| VD | 1.591 | Fu | 1.251 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.041 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.834 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.959 | CYP2C19 substrate | 0.955 |
| CYP2C8 substrate | 0.934 | CYP2C9 inhibitor | 0.626 |
| CYP2C9 substrate | 0.804 | CYP2D6 inhibitor | 0.975 |
| CYP2D6 substrate | 0.994 | CYP2E1 substrate | 0.929 |
| CYP3A4 inhibitor | 0.185 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.186 | CL | 9.954 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.996 | Hepatotoxicity | 0.973 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.786 |
| FDAMDD | 0.57 | Skin Sensitization | 0.829 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.876 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.643 | IGC50 | 3.502 |
| LC50FM | 1.934 | LC50DM | -1.129 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.401 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.709 | NR-Aromatase | 0.034 |
| NR-ER | 0.36 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.192 | SR-ARE | 0.878 |
| SR-ATAD5 | 0.341 | SR-HSE | 0.116 |
| SR-MMP | 0.072 | SR-p53 | 0.104 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.