Compound information
- Natural Products
- ZC3001096
- Molecular Formula
- C18H17ClF3N3O2
- Molecular Weight
- 399.096139124 g/mol
- Structure
-
- IUPAC Name
- 4-(3-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17ClF3N3O2/c19-13-2-1-3-15(12-13)24-8-10-25(11-9-24)17(26)23-14-4-6-16(7-5-14)27-18(20,21)22/h1-7,12H,8-11H2,(H,23,26)
- InChI Key
- DRQZXNAEKFQPCU-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2cccc(Cl)c2)CC1
- Source
- ZINC000040097032
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 | 44.81 Å2 | LogP | 4.896 |
| LogS | -6.156 | LogD | 4.253 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.665 | Pgp substrate | 0.945 |
| HIA | 0.97 | F20 % | 0.991 |
| F30 % | 0.98 | Caco-2 | -4.896 |
| MDCK | -5.028 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 98.382 |
| VD | 1.304 | Fu | 2.207 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.495 | CYP1A2 substrate | 0.787 |
| CYP2A6 substrate | 0.682 | CYP2B6 substrate | 0.676 |
| CYP2C19 inhibitor | 0.857 | CYP2C19 substrate | 0.965 |
| CYP2C8 substrate | 0.799 | CYP2C9 inhibitor | 0.572 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.335 |
| CYP2D6 substrate | 0.99 | CYP2E1 substrate | 0.996 |
| CYP3A4 inhibitor | 0.214 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.284 | CL | 7.12 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.992 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.117 |
| FDAMDD | 0.721 | Skin Sensitization | 0.93 |
| Carcinogenicity | 0.674 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.654 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.566 | IGC50 | 4.246 |
| LC50FM | 0.049 | LC50DM | -2.132 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.556 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.815 | NR-Aromatase | 0.754 |
| NR-ER | 0.687 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.428 | SR-ARE | 0.867 |
| SR-ATAD5 | 0.638 | SR-HSE | 0.149 |
| SR-MMP | 0.342 | SR-p53 | 0.771 |
Similar covalent drugs
No similar covalent drugs found for this compound.