Compound information
- Natural Products
- ZC1876225
- Molecular Formula
- C17H17F3N4O
- Molecular Weight
- 350.135445824 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C17H17F3N4O/c18-17(19,20)13-3-1-5-15(11-13)23-7-9-24(10-8-23)16(25)22-14-4-2-6-21-12-14/h1-6,11-12H,7-10H2,(H,22,25)
- InChI Key
- MVPHDTSBVSMUDH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
- Source
- ZINC000025054541
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 48.47 Å2 | LogP | 3.182 |
| LogS | -3.496 | LogD | 3.373 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.876 | Pgp substrate | 0.352 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.977 | Caco-2 | -4.94 |
| MDCK | -5.096 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.104 | PPB | 90.988 |
| VD | 1.038 | Fu | 1.553 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.819 | CYP1A2 substrate | 0.74 |
| CYP2A6 substrate | 0.654 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.966 | CYP2C19 substrate | 0.902 |
| CYP2C8 substrate | 0.635 | CYP2C9 inhibitor | 0.792 |
| CYP2C9 substrate | 0.427 | CYP2D6 inhibitor | 0.54 |
| CYP2D6 substrate | 0.979 | CYP2E1 substrate | 0.957 |
| CYP3A4 inhibitor | 0.711 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.509 | CL | 8.204 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.84 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.551 |
| FDAMDD | 0.763 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.182 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.767 | IGC50 | 3.148 |
| LC50FM | -3.698 | LC50DM | -3.271 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.461 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.836 | NR-Aromatase | 0.196 |
| NR-ER | 0.592 | NR-ER-LBD | 0.322 |
| NR-PPAR-gamma | 0.378 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.456 | SR-HSE | 0.119 |
| SR-MMP | 0.184 | SR-p53 | 0.616 |
Similar covalent drugs
No similar covalent drugs found for this compound.