Compound information
- Natural Products
- ZC1191698
- Molecular Formula
- C14H18N4O
- Molecular Weight
- 258.148061196 g/mol
- Structure
-
- IUPAC Name
- 1-methyl-3-(1-phenylpyrazol-4-yl)-1-propyl-urea
- InChI
- InChI=1S/C14H18N4O/c1-3-9-17(2)14(19)16-12-10-15-18(11-12)13-7-5-4-6-8-13/h4-8,10-11H,3,9H2,1-2H3,(H,16,19)
- InChI Key
- GDDCSYBYRAUHEY-UHFFFAOYSA-N
- SMILES
- CCCN(C)C(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000097212612
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 2.27 |
| LogS | -3.027 | LogD | 2.697 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.058 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.916 | Caco-2 | -4.811 |
| MDCK | -5.413 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.938 | PPB | 91.454 |
| VD | 0.715 | Fu | 0.701 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.819 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.355 | CYP2C19 substrate | 0.909 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.493 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.528 | CL | 8.867 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.106 | Hepatotoxicity | 0.487 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.013 |
| FDAMDD | 0.431 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.271 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.15 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.584 | IGC50 | 3.263 |
| LC50FM | 4.347 | LC50DM | 2.163 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.179 | NR-AR-LBD | 0.201 |
| NR-AhR | 0.877 | NR-Aromatase | 0.278 |
| NR-ER | 0.666 | NR-ER-LBD | 0.301 |
| NR-PPAR-gamma | 0.385 | SR-ARE | 0.41 |
| SR-ATAD5 | 0.656 | SR-HSE | 0.084 |
| SR-MMP | 0.613 | SR-p53 | 0.097 |
Similar covalent drugs
No similar covalent drugs found for this compound.