Compound information
- Natural Products
- ZC1743528
- Molecular Formula
- C17H16N4O2
- Molecular Weight
- 308.127325752 g/mol
- Structure
-
- IUPAC Name
- 1-benzyloxy-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C17H16N4O2/c22-17(20-23-13-14-7-3-1-4-8-14)19-15-11-18-21(12-15)16-9-5-2-6-10-16/h1-12H,13H2,(H2,19,20,22)
- InChI Key
- HGSHGWWTNYKXOF-UHFFFAOYSA-N
- SMILES
- O=C(NOCc1ccccc1)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000072295095
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| 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 | 2.968 |
| LogS | -3.555 | LogD | 3.323 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.202 | Pgp substrate | 0.005 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.884 | Caco-2 | -5.095 |
| MDCK | -5.097 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.211 | PPB | 95.764 |
| VD | 0.676 | Fu | 1.608 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.603 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.947 | CYP2C19 substrate | 0.814 |
| CYP2C8 substrate | 0.764 | CYP2C9 inhibitor | 0.939 |
| CYP2C9 substrate | 0.949 | CYP2D6 inhibitor | 0.741 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.497 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.373 | CL | 11.618 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.913 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.191 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.544 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.016 | Respiratory Toxicity | 0.186 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.416 | IGC50 | 3.578 |
| LC50FM | 4.079 | LC50DM | 4.244 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.2 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.855 | NR-Aromatase | 0.037 |
| NR-ER | 0.706 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.4 | SR-ARE | 0.487 |
| SR-ATAD5 | 0.581 | SR-HSE | 0.072 |
| SR-MMP | 0.383 | SR-p53 | 0.079 |
Similar covalent drugs
No similar covalent drugs found for this compound.