Compound information
- Natural Products
- ZC799578
- Molecular Formula
- C14H18N4O2
- Molecular Weight
- 274.142975816 g/mol
- Structure
-
- IUPAC Name
- 1-[(1R)-2-methoxy-1-methyl-ethyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C14H18N4O2/c1-11(10-20-2)16-14(19)17-12-8-15-18(9-12)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H2,16,17,19)/t11-/m1/s1
- InChI Key
- VURZKNGXSIZKRU-LLVKDONJSA-N
- SMILES
- COC[C@@H](C)NC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000096420434
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | 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 | 1.815 |
| LogS | -2.853 | LogD | 2.498 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.063 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.959 | Caco-2 | -4.881 |
| MDCK | -5.238 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.58 | PPB | 86.17 |
| VD | 0.936 | Fu | 0.557 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.317 | CYP2C19 substrate | 0.851 |
| CYP2C8 substrate | 0.699 | CYP2C9 inhibitor | 0.393 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.31 | CL | 8.019 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.34 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.245 | Skin Sensitization | 0.906 |
| Carcinogenicity | 0.07 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.088 | Respiratory Toxicity | 0.256 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.227 | IGC50 | 2.392 |
| LC50FM | 2.696 | LC50DM | 3.338 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.169 | NR-AR-LBD | 0.236 |
| NR-AhR | 0.053 | NR-Aromatase | 0.027 |
| NR-ER | 0.324 | NR-ER-LBD | 0.239 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.058 |
| SR-ATAD5 | 0.366 | SR-HSE | 0.043 |
| SR-MMP | 0.048 | SR-p53 | 0.023 |
Similar covalent drugs
No similar covalent drugs found for this compound.