Compound information
- Natural Products
- ZC821758
- Molecular Formula
- C14H18N4O2
- Molecular Weight
- 274.142975816 g/mol
- Structure
-
- IUPAC Name
- 1-(3-methoxypropyl)-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C14H18N4O2/c1-20-9-5-8-15-14(19)17-12-10-16-18(11-12)13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3,(H2,15,17,19)
- InChI Key
- JCKHFYVBKAVJDW-UHFFFAOYSA-N
- SMILES
- COCCCNC(=O)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000078043170
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 68.18 Å2 | LogP | 1.424 |
| LogS | -3.078 | LogD | 2.319 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.068 | Pgp substrate | 0.027 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.713 | Caco-2 | -4.854 |
| MDCK | -5.342 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.257 | PPB | 66.343 |
| VD | 0.756 | Fu | 0.365 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.563 | CYP1A2 substrate | 0.776 |
| CYP2A6 substrate | 0.776 | CYP2B6 substrate | 0.739 |
| CYP2C19 inhibitor | 0.671 | CYP2C19 substrate | 0.838 |
| CYP2C8 substrate | 0.684 | CYP2C9 inhibitor | 0.536 |
| CYP2C9 substrate | 0.431 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.977 | CYP2E1 substrate | 0.886 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.494 | CL | 8.754 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.33 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.024 |
| FDAMDD | 0.249 | Skin Sensitization | 0.764 |
| Carcinogenicity | 0.312 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.067 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.04 | IGC50 | 2.669 |
| LC50FM | 2.995 | LC50DM | 2.429 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.15 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.325 | NR-Aromatase | 0.032 |
| NR-ER | 0.446 | NR-ER-LBD | 0.255 |
| NR-PPAR-gamma | 0.368 | SR-ARE | 0.232 |
| SR-ATAD5 | 0.473 | SR-HSE | 0.06 |
| SR-MMP | 0.071 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.