Compound information
- Natural Products
- ZC3175117
- Molecular Formula
- C19H18Cl2F3N3O
- Molecular Weight
- 431.077902216 g/mol
- Structure
-
- IUPAC Name
- 4-[(3-chlorophenyl)methyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C19H18Cl2F3N3O/c20-15-3-1-2-13(10-15)12-26-6-8-27(9-7-26)18(28)25-17-11-14(19(22,23)24)4-5-16(17)21/h1-5,10-11H,6-9,12H2,(H,25,28)
- InChI Key
- IFPKVMIRJWTMRQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1
- Source
- ZINC000013320439
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.817 |
| LogS | -5.422 | LogD | 4.354 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.949 |
| HIA | 0.968 | F20 % | 0.965 |
| F30 % | 0.974 | Caco-2 | -4.855 |
| MDCK | -4.833 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.937 | PPB | 99.715 |
| VD | 3.521 | Fu | 2.064 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.359 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.785 | CYP2B6 substrate | 0.524 |
| CYP2C19 inhibitor | 0.957 | CYP2C19 substrate | 0.885 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.818 |
| CYP2C9 substrate | 0.21 | CYP2D6 inhibitor | 0.976 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.88 |
| CYP3A4 inhibitor | 0.406 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.08 | CL | 8.597 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.998 | Hepatotoxicity | 0.896 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.768 |
| FDAMDD | 0.924 | Skin Sensitization | 0.624 |
| Carcinogenicity | 0.008 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.942 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.377 | IGC50 | 4.278 |
| LC50FM | 2.291 | LC50DM | 2.493 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.37 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.644 | NR-Aromatase | 0.213 |
| NR-ER | 0.328 | NR-ER-LBD | 0.381 |
| NR-PPAR-gamma | 0.382 | SR-ARE | 0.86 |
| SR-ATAD5 | 0.427 | SR-HSE | 0.138 |
| SR-MMP | 0.107 | SR-p53 | 0.512 |
Similar covalent drugs
No similar covalent drugs found for this compound.