Compound information
- Natural Products
- ZC880771
- Molecular Formula
- C16H20N4O2
- Molecular Weight
- 300.15862588 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxycyclohexyl)-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C16H20N4O2/c21-15-8-6-12(7-9-15)18-16(22)19-13-10-17-20(11-13)14-4-2-1-3-5-14/h1-5,10-12,15,21H,6-9H2,(H2,18,19,22)
- InChI Key
- RDLUCULTXQCBIQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)NC1CCC(O)CC1
- Source
- ZINC000072294531
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 79.18 Å2 | LogP | 1.562 |
| LogS | -2.801 | LogD | 2.395 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.981 |
| HIA | 0.968 | F20 % | 0.99 |
| F30 % | 0.952 | Caco-2 | -5.126 |
| MDCK | -5.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.468 | PPB | 84.032 |
| VD | 0.997 | Fu | 0.616 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.129 | CYP1A2 substrate | 0.563 |
| CYP2A6 substrate | 0.538 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.705 | CYP2C19 substrate | 0.692 |
| CYP2C8 substrate | 0.554 | CYP2C9 inhibitor | 0.307 |
| CYP2C9 substrate | 0.053 | CYP2D6 inhibitor | 0.103 |
| CYP2D6 substrate | 0.619 | CYP2E1 substrate | 0.127 |
| CYP3A4 inhibitor | 0.07 | CYP3A4 substrate | 0.841 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.427 | CL | 11.013 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.898 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.198 |
| FDAMDD | 0.488 | Skin Sensitization | 0.659 |
| Carcinogenicity | 0.023 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.195 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.152 | IGC50 | 2.132 |
| LC50FM | 0.656 | LC50DM | 0.8 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.344 | NR-AR-LBD | 0.209 |
| NR-AhR | 0.069 | NR-Aromatase | 0.095 |
| NR-ER | 0.422 | NR-ER-LBD | 0.286 |
| NR-PPAR-gamma | 0.519 | SR-ARE | 0.116 |
| SR-ATAD5 | 0.46 | SR-HSE | 0.094 |
| SR-MMP | 0.382 | SR-p53 | 0.239 |
Similar covalent drugs
No similar covalent drugs found for this compound.