Compound information
- Natural Products
- ZC1327810
- Molecular Formula
- C14H14N2O2
- Molecular Weight
- 242.105527688 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-3-phenyl-urea
- InChI
- InChI=1S/C14H14N2O2/c1-18-13-9-7-12(8-10-13)16-14(17)15-11-5-3-2-4-6-11/h2-10H,1H3,(H2,15,16,17)
- InChI Key
- NTRVJFMCRHBODE-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nc2ccccc2)cc1
- Source
- ZINC000000396426
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 3.204 |
| LogS | -4.002 | LogD | 3.345 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.08 | Pgp substrate | 0.149 |
| HIA | 0.964 | F20 % | 0.993 |
| F30 % | 0.383 | Caco-2 | -4.599 |
| MDCK | -4.667 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.522 | PPB | 85.299 |
| VD | 0.707 | Fu | 1.737 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.5 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.809 |
| CYP2C9 substrate | 0.994 | CYP2D6 inhibitor | 0.509 |
| CYP2D6 substrate | 0.952 | CYP2E1 substrate | 0.838 |
| CYP3A4 inhibitor | 0.063 | CYP3A4 substrate | 0.971 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.625 | CL | 12.831 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.971 |
| Mutagenicity | 0.167 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.155 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.824 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.325 | Respiratory Toxicity | 0.452 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.054 | IGC50 | 3.717 |
| LC50FM | 4.262 | LC50DM | 4.247 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.251 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.936 | NR-Aromatase | 0.052 |
| NR-ER | 0.813 | NR-ER-LBD | 0.452 |
| NR-PPAR-gamma | 0.434 | SR-ARE | 0.776 |
| SR-ATAD5 | 0.605 | SR-HSE | 0.09 |
| SR-MMP | 0.866 | SR-p53 | 0.62 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.