Compound information
- Natural Products
- ZC3275117
- Molecular Formula
- C20H18ClF6N3O
- Molecular Weight
- 465.104259196 g/mol
- Structure
-
- IUPAC Name
- N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H18ClF6N3O/c21-16-5-4-15(20(25,26)27)11-17(16)28-18(31)30-8-6-29(7-9-30)12-13-2-1-3-14(10-13)19(22,23)24/h1-5,10-11H,6-9,12H2,(H,28,31)
- InChI Key
- UXHXUSKCALPHOI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
- Source
- ZINC000013320554
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 11 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 35.58 Å2 | LogP | 4.829 |
| LogS | -5.671 | LogD | 4.315 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.964 |
| HIA | 0.969 | F20 % | 0.827 |
| F30 % | 0.967 | Caco-2 | -5.074 |
| MDCK | -5.005 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.555 | PPB | 99.543 |
| VD | 4.342 | Fu | 2.553 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.156 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.638 | CYP2B6 substrate | 0.374 |
| CYP2C19 inhibitor | 0.835 | CYP2C19 substrate | 0.621 |
| CYP2C8 substrate | 0.412 | CYP2C9 inhibitor | 0.853 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.903 |
| CYP2D6 substrate | 0.441 | CYP2E1 substrate | 0.794 |
| CYP3A4 inhibitor | 0.47 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.035 | CL | 8.74 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.997 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.658 |
| FDAMDD | 0.986 | Skin Sensitization | 0.694 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.879 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.938 | IGC50 | 4.24 |
| LC50FM | -0.908 | LC50DM | 4.74 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.305 | NR-AR-LBD | 0.283 |
| NR-AhR | 0.551 | NR-Aromatase | 0.644 |
| NR-ER | 0.29 | NR-ER-LBD | 0.389 |
| NR-PPAR-gamma | 0.527 | SR-ARE | 0.837 |
| SR-ATAD5 | 0.38 | SR-HSE | 0.116 |
| SR-MMP | 0.136 | SR-p53 | 0.638 |
Similar covalent drugs
No similar covalent drugs found for this compound.