Compound information
- Natural Products
- ZC655457
- Molecular Formula
- C13H16N4O2
- Molecular Weight
- 260.127325752 g/mol
- Structure
-
- IUPAC Name
- 1-(2-methoxyethyl)-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C13H16N4O2/c1-19-8-7-14-13(18)16-11-9-15-17(10-11)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H2,14,16,18)
- InChI Key
- JWAYKUGTQRIJJC-UHFFFAOYSA-N
- SMILES
- COCCNC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000078043271
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.18 Å2 | LogP | 1.269 |
| LogS | -2.92 | LogD | 2.115 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.024 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.866 | Caco-2 | -4.788 |
| MDCK | -5.32 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.374 | PPB | 81.981 |
| VD | 0.778 | Fu | 0.408 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.599 | CYP1A2 substrate | 0.782 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.759 |
| CYP2C19 inhibitor | 0.501 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.685 | CYP2C9 inhibitor | 0.425 |
| CYP2C9 substrate | 0.789 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.853 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.974 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.513 | CL | 8.17 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.417 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.195 | Skin Sensitization | 0.778 |
| Carcinogenicity | 0.303 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.06 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.049 | IGC50 | 2.542 |
| LC50FM | 2.481 | LC50DM | 2.137 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.372 | NR-Aromatase | 0.028 |
| NR-ER | 0.428 | NR-ER-LBD | 0.245 |
| NR-PPAR-gamma | 0.359 | SR-ARE | 0.125 |
| SR-ATAD5 | 0.454 | SR-HSE | 0.052 |
| SR-MMP | 0.047 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.