Compound information
- Natural Products
- ZC633510
- Molecular Formula
- C13H14N4O3
- Molecular Weight
- 274.106590308 g/mol
- Structure
-
- IUPAC Name
- 2-imidazol-1-yl-N-[(4-methoxyphenyl)carbamoyl]acetamide
- InChI
- InChI=1S/C13H14N4O3/c1-20-11-4-2-10(3-5-11)15-13(19)16-12(18)8-17-7-6-14-9-17/h2-7,9H,8H2,1H3,(H2,15,16,18,19)
- InChI Key
- KXOJWPFZHPBEDP-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)NC(=O)Cn2ccnc2)cc1
- Source
- ZINC000010809647
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 85.25 Å2 | LogP | 0.75 |
| LogS | -2.172 | LogD | 0.298 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.078 | Pgp substrate | 0.012 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.738 | Caco-2 | -5.09 |
| MDCK | -4.891 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.978 | PPB | 64.323 |
| VD | 0.383 | Fu | 0.401 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.847 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.568 | CYP2C19 substrate | 0.88 |
| CYP2C8 substrate | 0.909 | CYP2C9 inhibitor | 0.515 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.957 | CYP2E1 substrate | 0.396 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.896 | CL | 11.815 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.352 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.158 |
| FDAMDD | 0.218 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.318 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.291 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.122 | IGC50 | 1.74 |
| LC50FM | 1.75 | LC50DM | 3.293 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.216 |
| NR-AhR | 0.198 | NR-Aromatase | 0.021 |
| NR-ER | 0.239 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.273 | SR-ARE | 0.062 |
| SR-ATAD5 | 0.397 | SR-HSE | 0.039 |
| SR-MMP | 0.013 | SR-p53 | 0.091 |
Similar covalent drugs
No similar covalent drugs found for this compound.