Compound information
- Natural Products
- ZC751480
- Molecular Formula
- C13H16N4O
- Molecular Weight
- 244.132411132 g/mol
- Structure
-
- IUPAC Name
- 1-ethyl-1-methyl-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C13H16N4O/c1-3-16(2)13(18)15-11-9-14-17(10-11)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,15,18)
- InChI Key
- CTKJAIPALBCVFU-UHFFFAOYSA-N
- SMILES
- CCN(C)C(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000098013148
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 1.761 |
| LogS | -2.786 | LogD | 2.258 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.04 |
| HIA | 0.967 | F20 % | 0.993 |
| F30 % | 0.945 | Caco-2 | -4.831 |
| MDCK | -5.31 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.846 | PPB | 91.296 |
| VD | 0.694 | Fu | 0.612 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.779 |
| CYP2C19 inhibitor | 0.143 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.782 | CYP2C9 inhibitor | 0.107 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.985 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.68 | CL | 9.711 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.581 |
| Mutagenicity | 0.024 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.361 | Skin Sensitization | 0.983 |
| Carcinogenicity | 0.765 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.419 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.509 | IGC50 | 2.915 |
| LC50FM | 3.994 | LC50DM | 2.355 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.205 |
| NR-AhR | 0.896 | NR-Aromatase | 0.331 |
| NR-ER | 0.679 | NR-ER-LBD | 0.3 |
| NR-PPAR-gamma | 0.374 | SR-ARE | 0.325 |
| SR-ATAD5 | 0.655 | SR-HSE | 0.083 |
| SR-MMP | 0.41 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.