Compound information
- Natural Products
- ZC2243538
- Molecular Formula
- C18H19F3N4O
- Molecular Weight
- 364.151095888 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane-1-carboxamide
- InChI
- InChI=1S/C18H19F3N4O/c19-18(20,21)14-7-8-16(22-13-14)24-9-4-10-25(12-11-24)17(26)23-15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12H2,(H,23,26)
- InChI Key
- ZDUADQDXLNEGOW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
- Source
- ZINC000020432115
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | 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 | 3.773 |
| LogS | -4.721 | LogD | 3.976 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.519 | Pgp substrate | 0.838 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.96 | Caco-2 | -4.727 |
| MDCK | -4.6 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.143 | PPB | 92.343 |
| VD | 1.429 | Fu | 1.975 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.676 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.917 | CYP2C19 substrate | 0.861 |
| CYP2C8 substrate | 0.736 | CYP2C9 inhibitor | 0.752 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.104 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.715 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.287 | CL | 5.976 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.774 | Hepatotoxicity | 0.966 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.376 |
| FDAMDD | 0.763 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.072 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.933 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.456 | IGC50 | 3.483 |
| LC50FM | -2.754 | LC50DM | -2.43 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.523 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.715 | NR-Aromatase | 0.218 |
| NR-ER | 0.597 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.385 | SR-ARE | 0.848 |
| SR-ATAD5 | 0.499 | SR-HSE | 0.127 |
| SR-MMP | 0.267 | SR-p53 | 0.71 |
Similar covalent drugs
No similar covalent drugs found for this compound.