Compound information
- Natural Products
- ZC661061
- Molecular Formula
- C13H16N4O2
- Molecular Weight
- 260.127325752 g/mol
- Structure
-
- IUPAC Name
- 1-[(1S)-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-/m0/s1
- InChI Key
- KCNLZPDFGUTQFP-JTQLQIEISA-N
- SMILES
- C[C@@H](CO)NC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000076021449
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 | 1.096 |
| LogS | -2.624 | LogD | 1.683 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.085 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.84 | Caco-2 | -5.077 |
| MDCK | -5.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.422 | PPB | 83.013 |
| VD | 1.09 | Fu | 0.53 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.755 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.876 | CYP2B6 substrate | 0.794 |
| CYP2C19 inhibitor | 0.274 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.128 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.717 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.997 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.601 | CL | 10.973 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.596 |
| Mutagenicity | 0.034 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.274 | Skin Sensitization | 0.817 |
| Carcinogenicity | 0.231 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.052 | Respiratory Toxicity | 0.083 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.081 | IGC50 | 2.259 |
| LC50FM | 1.742 | LC50DM | 3.294 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.025 | NR-Aromatase | 0.029 |
| NR-ER | 0.353 | NR-ER-LBD | 0.274 |
| NR-PPAR-gamma | 0.336 | SR-ARE | 0.135 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.056 |
| SR-MMP | 0.014 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.