Compound information
- Natural Products
- ZC2576044
- Molecular Formula
- C18H18ClF3N4O
- Molecular Weight
- 398.112123536 g/mol
- Structure
-
- IUPAC Name
- N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3-pyridylmethyl)piperazine-1-carboxamide
- InChI
- InChI=1S/C18H18ClF3N4O/c19-15-4-3-14(18(20,21)22)10-16(15)24-17(27)26-8-6-25(7-9-26)12-13-2-1-5-23-11-13/h1-5,10-11H,6-9,12H2,(H,24,27)
- InChI Key
- JRIFEBVJVHTZPD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cc(C(F)(F)F)ccc1Cl)N1CCN(Cc2cccnc2)CC1
- Source
- ZINC000013325061
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 | 3.374 |
| LogS | -3.193 | LogD | 3.649 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.91 | Pgp substrate | 0.891 |
| HIA | 0.959 | F20 % | 0.942 |
| F30 % | 0.974 | Caco-2 | -4.884 |
| MDCK | -4.772 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.835 | PPB | 93.19 |
| VD | 2.676 | Fu | 1.368 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.779 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.931 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.786 | CYP2C9 inhibitor | 0.912 |
| CYP2C9 substrate | 0.592 | CYP2D6 inhibitor | 0.957 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.751 |
| CYP3A4 inhibitor | 0.745 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.152 | CL | 11.606 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.94 | Hepatotoxicity | 0.612 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.833 |
| FDAMDD | 0.898 | Skin Sensitization | 0.917 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.187 | IGC50 | 3.456 |
| LC50FM | -1.361 | LC50DM | -0.314 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.382 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.746 | NR-Aromatase | 0.32 |
| NR-ER | 0.311 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.252 | SR-ARE | 0.863 |
| SR-ATAD5 | 0.427 | SR-HSE | 0.174 |
| SR-MMP | 0.024 | SR-p53 | 0.368 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.