Compound information
- Natural Products
- ZC1898580
- Molecular Formula
- C18H16N4O3
- Molecular Weight
- 336.122240372 g/mol
- Structure
-
- IUPAC Name
- 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-phenylpyrazol-4-yl)urea
- InChI
- InChI=1S/C18H16N4O3/c23-18(20-13-6-7-16-17(10-13)25-9-8-24-16)21-14-11-19-22(12-14)15-4-2-1-3-5-15/h1-7,10-12H,8-9H2,(H2,20,21,23)
- InChI Key
- YHYWSASKCSQQEX-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc2c(c1)OCCO2)Nc1cnn(-c2ccccc2)c1
- Source
- ZINC000084576666
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 77.41 Å2 | LogP | 2.973 |
| LogS | -4.538 | LogD | 3.394 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.127 | Pgp substrate | 0.012 |
| HIA | 0.964 | F20 % | 0.98 |
| F30 % | 0.085 | Caco-2 | -4.927 |
| MDCK | -5.159 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.051 | PPB | 100.149 |
| VD | 0.854 | Fu | 1.656 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.9 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.438 | CYP2B6 substrate | 0.691 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.752 | CYP2C9 inhibitor | 0.853 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.629 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.701 |
| CYP3A4 inhibitor | 0.436 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.293 | CL | 12.092 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.126 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.172 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.277 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.844 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.427 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.046 | IGC50 | 3.338 |
| LC50FM | 3.538 | LC50DM | 3.942 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.719 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.882 | NR-Aromatase | 0.051 |
| NR-ER | 0.865 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.587 | SR-ARE | 0.922 |
| SR-ATAD5 | 0.749 | SR-HSE | 0.155 |
| SR-MMP | 0.869 | SR-p53 | 0.817 |
Similar covalent drugs
No similar covalent drugs found for this compound.