Compound information
- Natural Products
- ZC2556731
- Molecular Formula
- C19H21ClFN3O
- Molecular Weight
- 361.135718192 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-chlorophenyl)methyl]-N-(3-fluoro-4-methyl-phenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C19H21ClFN3O/c1-14-5-6-17(12-18(14)21)22-19(25)24-9-7-23(8-10-24)13-15-3-2-4-16(20)11-15/h2-6,11-12H,7-10,13H2,1H3,(H,22,25)
- InChI Key
- IRBLCCONAPFIFU-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)cc1F
- Source
- ZINC000013320230
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | 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 | 4.191 |
| LogS | -4.464 | LogD | 4.274 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.975 |
| HIA | 0.969 | F20 % | 0.989 |
| F30 % | 0.982 | Caco-2 | -4.807 |
| MDCK | -4.69 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.513 | PPB | 98.052 |
| VD | 1.318 | Fu | 1.255 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.778 |
| CYP2A6 substrate | 0.846 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.954 |
| CYP2C8 substrate | 0.914 | CYP2C9 inhibitor | 0.557 |
| CYP2C9 substrate | 0.697 | CYP2D6 inhibitor | 0.973 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.832 |
| CYP3A4 inhibitor | 0.58 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.191 | CL | 8.537 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.998 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.731 |
| FDAMDD | 0.631 | Skin Sensitization | 0.87 |
| Carcinogenicity | 0.137 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.943 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.811 | IGC50 | 3.682 |
| LC50FM | 2.942 | LC50DM | -0.214 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.444 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.759 | NR-Aromatase | 0.044 |
| NR-ER | 0.357 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.184 | SR-ARE | 0.869 |
| SR-ATAD5 | 0.337 | SR-HSE | 0.102 |
| SR-MMP | 0.08 | SR-p53 | 0.104 |
Similar covalent drugs
No similar covalent drugs found for this compound.