Compound information
- Natural Products
- ZC62654
- Molecular Formula
- C7H8ClN3O2
- Molecular Weight
- 201.030504176 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(5-methoxypyrimidin-2-yl)acetamide
- InChI
- InChI=1S/C7H8ClN3O2/c1-13-5-3-9-7(10-4-5)11-6(12)2-8/h3-4H,2H2,1H3,(H,9,10,11,12)
- InChI Key
- NCXPMNWXBYNDNP-UHFFFAOYSA-N
- SMILES
- COc1cnc(NC(=O)CCl)nc1
- Source
- ZINC000002506206
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.11 Å2 | LogP | 0.337 |
| LogS | -1.402 | LogD | 0.528 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.277 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.955 |
| F30 % | 0.659 | Caco-2 | -4.447 |
| MDCK | -4.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 80.498 |
| VD | 0.839 | Fu | 0.14 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.788 | CYP1A2 substrate | 0.511 |
| CYP2A6 substrate | 0.703 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.014 | CYP2C19 substrate | 0.685 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.013 |
| CYP2C9 substrate | 0.191 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.282 | CYP2E1 substrate | 0.441 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.85 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.711 | CL | 10.739 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.221 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.325 |
| FDAMDD | 0.065 | Skin Sensitization | 0.949 |
| Carcinogenicity | 0.86 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.365 | Respiratory Toxicity | 0.976 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.427 | IGC50 | 2.269 |
| LC50FM | 2.851 | LC50DM | 4.041 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.609 |
| NR-AhR | 0.279 | NR-Aromatase | 0.057 |
| NR-ER | 0.556 | NR-ER-LBD | 0.427 |
| NR-PPAR-gamma | 0.878 | SR-ARE | 0.97 |
| SR-ATAD5 | 0.89 | SR-HSE | 0.822 |
| SR-MMP | 0.012 | SR-p53 | 0.916 |
Similar covalent drugs
No similar covalent drugs found for this compound.