Compound information
- Natural Products
- ZC1955723
- Molecular Formula
- C20H20FN5O2
- Molecular Weight
- 381.1601031 g/mol
- Structure
-
- IUPAC Name
- N-(4-fluorophenyl)-4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H20FN5O2/c21-16-6-8-17(9-7-16)22-20(27)26-12-10-25(11-13-26)14-18-23-19(24-28-18)15-4-2-1-3-5-15/h1-9H,10-14H2,(H,22,27)
- InChI Key
- SMFYCSNKCIVWOT-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(F)cc1)N1CCN(Cc2nc(-c3ccccc3)no2)CC1
- Source
- ZINC000032761004
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.5 Å2 | LogP | 3.032 |
| LogS | -3.774 | LogD | 3.668 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.995 | Pgp substrate | 0.975 |
| HIA | 0.971 | F20 % | 0.995 |
| F30 % | 0.983 | Caco-2 | -4.553 |
| MDCK | -4.985 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.163 | PPB | 89.356 |
| VD | 1.469 | Fu | 1.403 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.943 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.392 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.783 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.843 | CYP2C9 inhibitor | 0.62 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.132 |
| CYP2D6 substrate | 0.988 | CYP2E1 substrate | 0.391 |
| CYP3A4 inhibitor | 0.045 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.307 | CL | 9.094 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.339 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.582 |
| FDAMDD | 0.21 | Skin Sensitization | 0.939 |
| Carcinogenicity | 0.382 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.656 | IGC50 | 2.858 |
| LC50FM | -1.109 | LC50DM | -4.342 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.503 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.721 | NR-Aromatase | 0.025 |
| NR-ER | 0.482 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.287 | SR-ARE | 0.911 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.089 |
| SR-MMP | 0.011 | SR-p53 | 0.11 |
Similar covalent drugs
No similar covalent drugs found for this compound.