Compound information
- Natural Products
- ZC1924961
- Molecular Formula
- C19H24N4O2
- Molecular Weight
- 340.189926008 g/mol
- Structure
-
- IUPAC Name
- 1-(2-methoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
- InChI
- InChI=1S/C19H24N4O2/c1-22-11-13-23(14-12-22)16-9-7-15(8-10-16)20-19(24)21-17-5-3-4-6-18(17)25-2/h3-10H,11-14H2,1-2H3,(H2,20,21,24)
- InChI Key
- DLRIHFFXXNMORX-UHFFFAOYSA-N
- SMILES
- COc1ccccc1NC(=O)Nc1ccc(N2CCN(C)CC2)cc1
- Source
- ZINC000046437994
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 56.84 Å2 | LogP | 2.897 |
| LogS | -3.33 | LogD | 3.105 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.402 | Pgp substrate | 0.941 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.758 | Caco-2 | -4.744 |
| MDCK | -4.854 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.644 | PPB | 70.676 |
| VD | 1.711 | Fu | 1.138 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.689 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.543 | CYP2B6 substrate | 0.534 |
| CYP2C19 inhibitor | 0.339 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.879 | CYP2C9 inhibitor | 0.149 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.232 |
| CYP2D6 substrate | 0.997 | CYP2E1 substrate | 0.825 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.546 | CL | 10.635 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.711 | Hepatotoxicity | 0.613 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.841 |
| FDAMDD | 0.186 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.044 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.222 | IGC50 | 3.295 |
| LC50FM | 3.486 | LC50DM | -2.845 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.541 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.898 | NR-Aromatase | 0.023 |
| NR-ER | 0.308 | NR-ER-LBD | 0.377 |
| NR-PPAR-gamma | 0.233 | SR-ARE | 0.849 |
| SR-ATAD5 | 0.562 | SR-HSE | 0.079 |
| SR-MMP | 0.075 | SR-p53 | 0.521 |
Similar covalent drugs
No similar covalent drugs found for this compound.