Compound information
- Natural Products
- ZC637159
- Molecular Formula
- C13H16N4O2
- Molecular Weight
- 260.127325752 g/mol
- Structure
-
- IUPAC Name
- 1-(3-hydroxypropyl)-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C13H16N4O2/c18-8-4-7-14-13(19)16-11-9-15-17(10-11)12-5-2-1-3-6-12/h1-3,5-6,9-10,18H,4,7-8H2,(H2,14,16,19)
- InChI Key
- IWIUYHOLNRBQRP-UHFFFAOYSA-N
- SMILES
- O=C(NCCCO)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000072295094
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.18 Å2 | LogP | 0.916 |
| LogS | -2.716 | LogD | 1.334 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.057 | Pgp substrate | 0.022 |
| HIA | 0.747 | F20 % | 0.985 |
| F30 % | 0.258 | Caco-2 | -5.145 |
| MDCK | -5.605 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.137 | PPB | 57.93 |
| VD | 0.885 | Fu | 0.286 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.37 | CYP1A2 substrate | 0.722 |
| CYP2A6 substrate | 0.806 | CYP2B6 substrate | 0.749 |
| CYP2C19 inhibitor | 0.347 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.673 | CYP2C9 inhibitor | 0.412 |
| CYP2C9 substrate | 0.071 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.907 | CYP2E1 substrate | 0.791 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.96 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.769 | CL | 8.952 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.312 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.339 | Skin Sensitization | 0.844 |
| Carcinogenicity | 0.063 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.02 | Respiratory Toxicity | 0.111 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.289 | IGC50 | 2.262 |
| LC50FM | 2.204 | LC50DM | 1.43 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.156 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.241 | NR-Aromatase | 0.033 |
| NR-ER | 0.44 | NR-ER-LBD | 0.255 |
| NR-PPAR-gamma | 0.377 | SR-ARE | 0.15 |
| SR-ATAD5 | 0.455 | SR-HSE | 0.063 |
| SR-MMP | 0.065 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.