Compound information
- Natural Products
- ZC1201459
- Molecular Formula
- C15H13N5O
- Molecular Weight
- 279.112010036 g/mol
- Structure
-
- IUPAC Name
- 1-(1-phenylpyrazol-4-yl)-3-(3-pyridyl)urea
- InChI
- InChI=1S/C15H13N5O/c21-15(18-12-5-4-8-16-9-12)19-13-10-17-20(11-13)14-6-2-1-3-7-14/h1-11H,(H2,18,19,21)
- InChI Key
- FIBAYGSJFNIUEY-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000058015220
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 71.84 Å2 | LogP | 2.247 |
| LogS | -3.366 | LogD | 2.316 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.132 | Pgp substrate | 0.028 |
| HIA | 0.961 | F20 % | 0.979 |
| F30 % | 0.514 | Caco-2 | -4.879 |
| MDCK | -5.244 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.238 | PPB | 94.966 |
| VD | 0.768 | Fu | 1.175 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.806 |
| CYP2A6 substrate | 0.567 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.856 | CYP2C19 substrate | 0.792 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 0.185 | CYP2D6 inhibitor | 0.852 |
| CYP2D6 substrate | 0.741 | CYP2E1 substrate | 0.641 |
| CYP3A4 inhibitor | 0.312 | CYP3A4 substrate | 0.992 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.782 | CL | 10.229 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.134 | Hepatotoxicity | 0.922 |
| Mutagenicity | 0.041 | Rat Oral Acute Toxicity | 0.107 |
| FDAMDD | 0.289 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.153 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.023 | Respiratory Toxicity | 0.818 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.745 | IGC50 | 3.001 |
| LC50FM | 4.194 | LC50DM | 2.988 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.912 | NR-Aromatase | 0.133 |
| NR-ER | 0.805 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.561 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.663 | SR-HSE | 0.077 |
| SR-MMP | 0.758 | SR-p53 | 0.498 |
Similar covalent drugs
No similar covalent drugs found for this compound.