Compound information
- Natural Products
- ZC417062
- Molecular Formula
- C15H20N4O3
- Molecular Weight
- 304.1535405 g/mol
- Structure
-
- IUPAC Name
- 1-(2-hydroxyethyl)-1-(3-hydroxypropyl)-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C15H20N4O3/c20-9-4-7-18(8-10-21)15(22)17-13-11-16-19(12-13)14-5-2-1-3-6-14/h1-3,5-6,11-12,20-21H,4,7-10H2,(H,17,22)
- InChI Key
- QKYHMMVYRRLNTG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N(CCO)CCCO
- Source
- ZINC000072309904
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 90.62 Å2 | LogP | 0.752 |
| LogS | -2.215 | LogD | 0.979 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.156 |
| HIA | 0.706 | F20 % | 0.932 |
| F30 % | 0.249 | Caco-2 | -5.101 |
| MDCK | -5.753 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.037 | PPB | 60.57 |
| VD | 0.842 | Fu | 0.329 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.02 | CYP1A2 substrate | 0.716 |
| CYP2A6 substrate | 0.758 | CYP2B6 substrate | 0.74 |
| CYP2C19 inhibitor | 0.045 | CYP2C19 substrate | 0.835 |
| CYP2C8 substrate | 0.646 | CYP2C9 inhibitor | 0.225 |
| CYP2C9 substrate | 0.19 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.763 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.841 | CL | 9.074 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.039 | Hepatotoxicity | 0.822 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.344 | Skin Sensitization | 0.791 |
| Carcinogenicity | 0.419 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.032 | Respiratory Toxicity | 0.104 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.0 | IGC50 | 1.995 |
| LC50FM | -0.417 | LC50DM | -2.336 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.19 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.591 | NR-Aromatase | 0.078 |
| NR-ER | 0.427 | NR-ER-LBD | 0.264 |
| NR-PPAR-gamma | 0.277 | SR-ARE | 0.264 |
| SR-ATAD5 | 0.606 | SR-HSE | 0.102 |
| SR-MMP | 0.098 | SR-p53 | 0.095 |
Similar covalent drugs
No similar covalent drugs found for this compound.