Compound information
- Natural Products
- ZC1656327
- Molecular Formula
- C16H20N4O
- Molecular Weight
- 284.16371126 g/mol
- Structure
-
- IUPAC Name
- 1-ethyl-1-(2-methylallyl)-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C16H20N4O/c1-4-19(11-13(2)3)16(21)18-14-10-17-20(12-14)15-8-6-5-7-9-15/h5-10,12H,2,4,11H2,1,3H3,(H,18,21)
- InChI Key
- WPCUBUCNABUMRG-UHFFFAOYSA-N
- SMILES
- C=C(C)CN(CC)C(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000071921852
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 3.407 |
| LogS | -3.766 | LogD | 3.29 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.166 | Pgp substrate | 0.022 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.943 | Caco-2 | -4.631 |
| MDCK | -5.35 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.849 | PPB | 76.265 |
| VD | 0.639 | Fu | 0.639 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.902 | CYP1A2 substrate | 0.738 |
| CYP2A6 substrate | 0.839 | CYP2B6 substrate | 0.827 |
| CYP2C19 inhibitor | 0.616 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.095 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.956 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.601 | CL | 9.574 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.56 | Hepatotoxicity | 0.726 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.559 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.72 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.046 | Respiratory Toxicity | 0.838 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.685 | IGC50 | 3.518 |
| LC50FM | 4.824 | LC50DM | 5.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.193 | NR-AR-LBD | 0.214 |
| NR-AhR | 0.857 | NR-Aromatase | 0.254 |
| NR-ER | 0.637 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.409 | SR-ARE | 0.398 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.098 |
| SR-MMP | 0.597 | SR-p53 | 0.06 |
Similar covalent drugs
No similar covalent drugs found for this compound.