Compound information
- Natural Products
- ZC2581130
- Molecular Formula
- C18H18ClF3N4O
- Molecular Weight
- 398.112123536 g/mol
- Structure
-
- IUPAC Name
- 4-[(6-chloro-3-pyridyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18ClF3N4O/c19-16-5-4-13(11-23-16)12-25-6-8-26(9-7-25)17(27)24-15-3-1-2-14(10-15)18(20,21)22/h1-5,10-11H,6-9,12H2,(H,24,27)
- InChI Key
- VAWVUWPAZOWCGS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc(Cl)nc2)CC1
- Source
- ZINC000116474569
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.398 |
| LogS | -3.701 | LogD | 3.753 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.99 | Pgp substrate | 0.947 |
| HIA | 0.963 | F20 % | 0.979 |
| F30 % | 0.98 | Caco-2 | -5.258 |
| MDCK | -4.841 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.459 | PPB | 95.699 |
| VD | 2.356 | Fu | 1.416 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.856 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.782 | CYP2B6 substrate | 0.636 |
| CYP2C19 inhibitor | 0.972 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.895 |
| CYP2C9 substrate | 0.413 | CYP2D6 inhibitor | 0.829 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.77 |
| CYP3A4 inhibitor | 0.159 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.12 | CL | 10.074 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.946 | Hepatotoxicity | 0.819 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.894 |
| FDAMDD | 0.869 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.117 | IGC50 | 3.553 |
| LC50FM | -3.225 | LC50DM | 0.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.44 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.721 | NR-Aromatase | 0.099 |
| NR-ER | 0.324 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.206 | SR-ARE | 0.872 |
| SR-ATAD5 | 0.398 | SR-HSE | 0.11 |
| SR-MMP | 0.053 | SR-p53 | 0.276 |
Similar covalent drugs
No similar covalent drugs found for this compound.