Compound information
- Natural Products
- ZC661368
- Molecular Formula
- C13H16N4O2
- Molecular Weight
- 260.127325752 g/mol
- Structure
-
- IUPAC Name
- 1-[(1R)-2-hydroxy-1-methyl-ethyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C13H16N4O2/c1-10(9-18)15-13(19)16-11-7-14-17(8-11)12-5-3-2-4-6-12/h2-8,10,18H,9H2,1H3,(H2,15,16,19)/t10-/m1/s1
- InChI Key
- KCNLZPDFGUTQFP-SNVBAGLBSA-N
- SMILES
- C[C@H](CO)NC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000076021452
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 | 3 |
| Topological Polar Surface Area | 79.18 Å2 | LogP | 1.283 |
| LogS | -2.791 | LogD | 1.64 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.04 |
| HIA | 0.968 | F20 % | 0.99 |
| F30 % | 0.917 | Caco-2 | -5.106 |
| MDCK | -5.701 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.338 | PPB | 81.598 |
| VD | 0.989 | Fu | 0.592 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.832 | CYP1A2 substrate | 0.754 |
| CYP2A6 substrate | 0.761 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.221 | CYP2C19 substrate | 0.791 |
| CYP2C8 substrate | 0.678 | CYP2C9 inhibitor | 0.206 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.992 | CYP2E1 substrate | 0.89 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.602 | CL | 9.713 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.401 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.02 |
| FDAMDD | 0.314 | Skin Sensitization | 0.801 |
| Carcinogenicity | 0.235 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.071 | Respiratory Toxicity | 0.292 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.293 | IGC50 | 2.262 |
| LC50FM | 1.916 | LC50DM | 3.029 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.169 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.033 | NR-Aromatase | 0.028 |
| NR-ER | 0.307 | NR-ER-LBD | 0.241 |
| NR-PPAR-gamma | 0.322 | SR-ARE | 0.065 |
| SR-ATAD5 | 0.35 | SR-HSE | 0.046 |
| SR-MMP | 0.024 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.