Compound information
- Natural Products
- ZC2441714
- Molecular Formula
- C20H17N3O2
- Molecular Weight
- 331.132076784 g/mol
- Structure
-
- IUPAC Name
- N-[4-(5-phenylpyrimidin-4-yl)oxyphenyl]cyclopropanecarboxamide
- InChI
- InChI=1S/C20H17N3O2/c24-19(15-6-7-15)23-16-8-10-17(11-9-16)25-20-18(12-21-13-22-20)14-4-2-1-3-5-14/h1-5,8-13,15H,6-7H2,(H,23,24)
- InChI Key
- BQBYWDAWSWYAAW-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Oc2ncncc2-c2ccccc2)cc1)C1CC1
- Source
- ZINC000538146676
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.11 Å2 | LogP | 3.846 |
| LogS | -4.849 | LogD | 3.501 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.619 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.947 | Caco-2 | -4.785 |
| MDCK | -5.255 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.344 | PPB | 82.281 |
| VD | 1.246 | Fu | 1.595 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.414 | CYP2B6 substrate | 0.705 |
| CYP2C19 inhibitor | 0.913 | CYP2C19 substrate | 0.535 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.962 |
| CYP2C9 substrate | 0.216 | CYP2D6 inhibitor | 0.448 |
| CYP2D6 substrate | 0.604 | CYP2E1 substrate | 0.328 |
| CYP3A4 inhibitor | 0.874 | CYP3A4 substrate | 0.86 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.318 | CL | 9.315 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.112 | Hepatotoxicity | 0.348 |
| Mutagenicity | 0.659 | Rat Oral Acute Toxicity | 0.037 |
| FDAMDD | 0.31 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.027 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.861 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.738 | IGC50 | 4.347 |
| LC50FM | 2.043 | LC50DM | 4.382 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.622 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.831 | NR-Aromatase | 0.908 |
| NR-ER | 0.906 | NR-ER-LBD | 0.512 |
| NR-PPAR-gamma | 0.849 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.705 | SR-HSE | 0.472 |
| SR-MMP | 0.864 | SR-p53 | 0.722 |
Similar covalent drugs
No similar covalent drugs found for this compound.