Compound information
- Natural Products
- ZC2146816
- Molecular Formula
- C17H17ClFN3O
- Molecular Weight
- 333.104418064 g/mol
- Structure
-
- IUPAC Name
- N-(2-chlorophenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17ClFN3O/c18-15-3-1-2-4-16(15)20-17(23)22-11-9-21(10-12-22)14-7-5-13(19)6-8-14/h1-8H,9-12H2,(H,20,23)
- InChI Key
- YCIHYODSFXUDOL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1
- Source
- ZINC000000380139
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 3.854 |
| LogS | -4.803 | LogD | 3.795 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.991 | Pgp substrate | 0.288 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.765 |
| MDCK | -4.811 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 97.58 |
| VD | 1.777 | Fu | 1.885 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.175 | CYP1A2 substrate | 0.739 |
| CYP2A6 substrate | 0.572 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.743 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.502 |
| CYP2C9 substrate | 0.99 | CYP2D6 inhibitor | 0.081 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.917 |
| CYP3A4 inhibitor | 0.325 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.509 | CL | 4.122 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.961 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.522 |
| FDAMDD | 0.484 | Skin Sensitization | 0.726 |
| Carcinogenicity | 0.9 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.51 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.487 | IGC50 | 3.58 |
| LC50FM | -1.506 | LC50DM | -3.644 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.506 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.754 | NR-Aromatase | 0.044 |
| NR-ER | 0.649 | NR-ER-LBD | 0.477 |
| NR-PPAR-gamma | 0.392 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.66 | SR-HSE | 0.15 |
| SR-MMP | 0.176 | SR-p53 | 0.612 |
Similar covalent drugs
No similar covalent drugs found for this compound.