Compound information
- Natural Products
- ZC1680001
- Molecular Formula
- C17H18N2O3
- Molecular Weight
- 298.131742436 g/mol
- Structure
-
- IUPAC Name
- 1-(4-acetylphenyl)-3-[(4-methoxyphenyl)methyl]urea
- InChI
- InChI=1S/C17H18N2O3/c1-12(20)14-5-7-15(8-6-14)19-17(21)18-11-13-3-9-16(22-2)10-4-13/h3-10H,11H2,1-2H3,(H2,18,19,21)
- InChI Key
- DCLDPUFOZDYNKY-UHFFFAOYSA-N
- SMILES
- COc1ccc(CNC(=O)Nc2ccc(C(C)=O)cc2)cc1
- Source
- ZINC000006296905
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 2.537 |
| LogS | -4.365 | LogD | 2.681 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.137 | Pgp substrate | 0.809 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.25 | Caco-2 | -4.436 |
| MDCK | -4.701 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.969 | PPB | 94.623 |
| VD | 0.608 | Fu | 1.335 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.642 | CYP2B6 substrate | 0.592 |
| CYP2C19 inhibitor | 0.696 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.915 | CYP2C9 inhibitor | 0.603 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.288 |
| CYP2D6 substrate | 0.986 | CYP2E1 substrate | 0.622 |
| CYP3A4 inhibitor | 0.369 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.588 | CL | 7.495 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.8 |
| Mutagenicity | 0.344 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.251 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.586 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.388 | IGC50 | 4.067 |
| LC50FM | 4.03 | LC50DM | 4.391 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.24 |
| NR-AhR | 0.518 | NR-Aromatase | 0.029 |
| NR-ER | 0.612 | NR-ER-LBD | 0.349 |
| NR-PPAR-gamma | 0.395 | SR-ARE | 0.342 |
| SR-ATAD5 | 0.575 | SR-HSE | 0.052 |
| SR-MMP | 0.147 | SR-p53 | 0.197 |
Similar covalent drugs
No similar covalent drugs found for this compound.