Compound information
- Natural Products
- ZC1208101
- Molecular Formula
- C16H15N5O
- Molecular Weight
- 293.1276601 g/mol
- Structure
-
- IUPAC Name
- 1-(1-phenylpyrazol-4-yl)-3-(4-pyridylmethyl)urea
- InChI
- InChI=1S/C16H15N5O/c22-16(18-10-13-6-8-17-9-7-13)20-14-11-19-21(12-14)15-4-2-1-3-5-15/h1-9,11-12H,10H2,(H2,18,20,22)
- InChI Key
- LFQOHTNXTYTMCN-UHFFFAOYSA-N
- SMILES
- O=C(NCc1ccncc1)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000096422006
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 71.84 Å2 | LogP | 1.703 |
| LogS | -3.492 | LogD | 2.164 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.145 | Pgp substrate | 0.064 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.824 | Caco-2 | -4.889 |
| MDCK | -5.371 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.488 | PPB | 94.214 |
| VD | 0.7 | Fu | 0.746 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.843 |
| CYP2A6 substrate | 0.52 | CYP2B6 substrate | 0.748 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.846 | CYP2C9 inhibitor | 0.967 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.751 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.668 |
| CYP3A4 inhibitor | 0.712 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.705 | CL | 8.409 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.309 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.096 | Rat Oral Acute Toxicity | 0.078 |
| FDAMDD | 0.391 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.158 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.397 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.476 | IGC50 | 3.14 |
| LC50FM | 3.395 | LC50DM | -0.026 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.19 |
| NR-AhR | 0.708 | NR-Aromatase | 0.127 |
| NR-ER | 0.539 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.451 | SR-ARE | 0.563 |
| SR-ATAD5 | 0.603 | SR-HSE | 0.078 |
| SR-MMP | 0.2 | SR-p53 | 0.077 |
Similar covalent drugs
No similar covalent drugs found for this compound.