Compound information
- Natural Products
- ZC2362991
- Molecular Formula
- C15H8ClFN2O2
- Molecular Weight
- 302.025833396 g/mol
- Structure
-
- IUPAC Name
- 2-(2-chloro-5-fluoro-pyrimidin-4-yl)oxynaphthalene-1-carbaldehyde
- InChI
- InChI=1S/C15H8ClFN2O2/c16-15-18-7-12(17)14(19-15)21-13-6-5-9-3-1-2-4-10(9)11(13)8-20/h1-8H
- InChI Key
- QTLQUSMHXRSPJG-UHFFFAOYSA-N
- SMILES
- O=Cc1c(Oc2nc(Cl)ncc2F)ccc2ccccc12
- Source
- ZINC000005307515
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 52.08 Å2 | LogP | 3.677 |
| LogS | -4.123 | LogD | 3.437 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.177 | Pgp substrate | 0.478 |
| HIA | 0.961 | F20 % | 0.995 |
| F30 % | 0.98 | Caco-2 | -4.98 |
| MDCK | -4.557 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.758 | PPB | 69.532 |
| VD | 2.68 | Fu | 1.749 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.689 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.703 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.682 | CYP2C9 inhibitor | 0.99 |
| CYP2C9 substrate | 0.617 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.784 | CYP2E1 substrate | 0.506 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.382 | CL | 8.028 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.162 | Rat Oral Acute Toxicity | 0.283 |
| FDAMDD | 0.303 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.16 | Eye Corrosion | 0.043 |
| Eye Irritation | 0.204 | Respiratory Toxicity | 0.943 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.697 | IGC50 | 4.437 |
| LC50FM | 5.252 | LC50DM | 5.815 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.232 | NR-AR-LBD | 0.563 |
| NR-AhR | 0.745 | NR-Aromatase | 0.156 |
| NR-ER | 0.633 | NR-ER-LBD | 0.485 |
| NR-PPAR-gamma | 0.935 | SR-ARE | 0.773 |
| SR-ATAD5 | 0.763 | SR-HSE | 0.21 |
| SR-MMP | 0.252 | SR-p53 | 0.866 |
Similar covalent drugs
No similar covalent drugs found for this compound.