Compound information
- Natural Products
- ZC428976
- Molecular Formula
- C15H20N4O3
- Molecular Weight
- 304.1535405 g/mol
- Structure
-
- IUPAC Name
- 1-[1,1-bis(hydroxymethyl)propyl]-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C15H20N4O3/c1-2-15(10-20,11-21)18-14(22)17-12-8-16-19(9-12)13-6-4-3-5-7-13/h3-9,20-21H,2,10-11H2,1H3,(H2,17,18,22)
- InChI Key
- YDZDPCYSZWGNIT-UHFFFAOYSA-N
- SMILES
- CCC(CO)(CO)NC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000095982853
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 99.41 Å2 | LogP | 1.099 |
| LogS | -2.636 | LogD | 1.492 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.109 | Pgp substrate | 0.043 |
| HIA | 0.934 | F20 % | 0.94 |
| F30 % | 0.883 | Caco-2 | -4.84 |
| MDCK | -5.578 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.827 | PPB | 81.207 |
| VD | 0.91 | Fu | 0.78 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.107 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.844 | CYP2B6 substrate | 0.781 |
| CYP2C19 inhibitor | 0.067 | CYP2C19 substrate | 0.876 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.554 |
| CYP2C9 substrate | 0.045 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.188 |
| CYP3A4 inhibitor | 0.004 | CYP3A4 substrate | 0.975 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.469 | CL | 8.082 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.28 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.039 |
| FDAMDD | 0.144 | Skin Sensitization | 0.557 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.067 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.332 | IGC50 | 2.096 |
| LC50FM | 1.711 | LC50DM | 3.556 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.231 |
| NR-AhR | 0.401 | NR-Aromatase | 0.032 |
| NR-ER | 0.45 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.352 | SR-ARE | 0.546 |
| SR-ATAD5 | 0.442 | SR-HSE | 0.066 |
| SR-MMP | 0.173 | SR-p53 | 0.078 |
Similar covalent drugs
No similar covalent drugs found for this compound.