Compound information
- Natural Products
- ZC638266
- Molecular Formula
- C13H16N4O2
- Molecular Weight
- 260.127325752 g/mol
- Structure
-
- IUPAC Name
- 1-(2-hydroxyethyl)-1-methyl-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C13H16N4O2/c1-16(7-8-18)13(19)15-11-9-14-17(10-11)12-5-3-2-4-6-12/h2-6,9-10,18H,7-8H2,1H3,(H,15,19)
- InChI Key
- JTHLPVXPVBJMCP-UHFFFAOYSA-N
- SMILES
- CN(CCO)C(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000096422002
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 70.39 Å2 | LogP | 0.922 |
| LogS | -2.36 | LogD | 1.164 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.111 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.896 | Caco-2 | -4.913 |
| MDCK | -5.592 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.815 | PPB | 68.367 |
| VD | 0.676 | Fu | 0.444 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.348 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.742 |
| CYP2C19 inhibitor | 0.026 | CYP2C19 substrate | 0.876 |
| CYP2C8 substrate | 0.724 | CYP2C9 inhibitor | 0.087 |
| CYP2C9 substrate | 0.964 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.67 | CL | 9.077 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.515 |
| Mutagenicity | 0.037 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.328 | Skin Sensitization | 0.943 |
| Carcinogenicity | 0.749 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.035 | Respiratory Toxicity | 0.17 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.061 | IGC50 | 2.083 |
| LC50FM | 2.133 | LC50DM | -0.856 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.821 | NR-Aromatase | 0.079 |
| NR-ER | 0.52 | NR-ER-LBD | 0.256 |
| NR-PPAR-gamma | 0.306 | SR-ARE | 0.203 |
| SR-ATAD5 | 0.641 | SR-HSE | 0.079 |
| SR-MMP | 0.128 | SR-p53 | 0.069 |
Similar covalent drugs
No similar covalent drugs found for this compound.