Compound information
- Natural Products
- ZC289081
- Molecular Formula
- C10H10N4O
- Molecular Weight
- 202.08546094 g/mol
- Structure
-
- IUPAC Name
- (1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C10H10N4O/c11-10(15)13-8-6-12-14(7-8)9-4-2-1-3-5-9/h1-7H,(H3,11,13,15)
- InChI Key
- OOLLCBXWNZOBAT-UHFFFAOYSA-N
- SMILES
- NC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000072295086
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 72.94 Å2 | LogP | 1.079 |
| LogS | -2.326 | LogD | 1.692 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.163 | Pgp substrate | 0.008 |
| HIA | 0.968 | F20 % | 0.993 |
| F30 % | 0.96 | Caco-2 | -4.865 |
| MDCK | -5.265 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.867 | PPB | 78.464 |
| VD | 0.736 | Fu | 0.526 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.921 | CYP1A2 substrate | 0.773 |
| CYP2A6 substrate | 0.742 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.126 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.669 | CYP2C9 inhibitor | 0.209 |
| CYP2C9 substrate | 0.797 | CYP2D6 inhibitor | 0.171 |
| CYP2D6 substrate | 0.385 | CYP2E1 substrate | 0.844 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.921 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.232 | CL | 9.654 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.771 |
| Mutagenicity | 0.131 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.19 | Skin Sensitization | 0.738 |
| Carcinogenicity | 0.133 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.131 | Respiratory Toxicity | 0.07 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.404 | IGC50 | 2.591 |
| LC50FM | 3.067 | LC50DM | 2.733 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.156 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.185 | NR-Aromatase | 0.04 |
| NR-ER | 0.576 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.492 | SR-ARE | 0.247 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.064 |
| SR-MMP | 0.154 | SR-p53 | 0.076 |
Similar covalent drugs
No similar covalent drugs found for this compound.