Compound information
- Natural Products
- ZC1686188
- Molecular Formula
- C15H20N4O
- Molecular Weight
- 272.16371126 g/mol
- Structure
-
- IUPAC Name
- 1-butyl-1-methyl-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C15H20N4O/c1-3-4-10-18(2)15(20)17-13-11-16-19(12-13)14-8-6-5-7-9-14/h5-9,11-12H,3-4,10H2,1-2H3,(H,17,20)
- InChI Key
- HOAHCEXPVHEHMJ-UHFFFAOYSA-N
- SMILES
- CCCCN(C)C(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000096421993
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | 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 | 2.967 |
| LogS | -3.198 | LogD | 3.2 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.041 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.896 | Caco-2 | -4.8 |
| MDCK | -5.416 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.633 | PPB | 93.775 |
| VD | 0.689 | Fu | 0.76 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.808 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.779 |
| CYP2C19 inhibitor | 0.54 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.735 | CYP2C9 inhibitor | 0.608 |
| CYP2C9 substrate | 0.984 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.535 | CL | 8.434 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.205 | Hepatotoxicity | 0.533 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.417 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.103 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.026 | Respiratory Toxicity | 0.218 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.627 | IGC50 | 3.457 |
| LC50FM | 4.607 | LC50DM | 2.658 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.215 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.864 | NR-Aromatase | 0.51 |
| NR-ER | 0.717 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.408 | SR-ARE | 0.647 |
| SR-ATAD5 | 0.663 | SR-HSE | 0.092 |
| SR-MMP | 0.738 | SR-p53 | 0.133 |
Similar covalent drugs
No similar covalent drugs found for this compound.