Compound information
- Natural Products
- ZC178738
- Molecular Formula
- C10H14N2O2
- Molecular Weight
- 194.105527688 g/mol
- Structure
-
- IUPAC Name
- 1-ethyl-3-(4-methoxyphenyl)urea
- InChI
- InChI=1S/C10H14N2O2/c1-3-11-10(13)12-8-4-6-9(14-2)7-5-8/h4-7H,3H2,1-2H3,(H2,11,12,13)
- InChI Key
- CLAMVVWEAVXTGT-UHFFFAOYSA-N
- SMILES
- CCNC(=O)Nc1ccc(OC)cc1
- Source
- ZINC000000396349
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| 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 | 1.533 |
| LogS | -2.712 | LogD | 1.827 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.205 |
| HIA | 0.969 | F20 % | 0.995 |
| F30 % | 0.796 | Caco-2 | -4.581 |
| MDCK | -4.786 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 75.484 |
| VD | 0.886 | Fu | 0.176 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.768 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.548 |
| CYP2C19 inhibitor | 0.676 | CYP2C19 substrate | 0.782 |
| CYP2C8 substrate | 0.797 | CYP2C9 inhibitor | 0.084 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.691 | CL | 10.251 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.706 |
| Mutagenicity | 0.138 | Rat Oral Acute Toxicity | 0.051 |
| FDAMDD | 0.178 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.414 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.161 | Respiratory Toxicity | 0.474 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.492 | IGC50 | 2.407 |
| LC50FM | 2.951 | LC50DM | 4.295 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.096 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.249 | NR-Aromatase | 0.035 |
| NR-ER | 0.34 | NR-ER-LBD | 0.259 |
| NR-PPAR-gamma | 0.27 | SR-ARE | 0.137 |
| SR-ATAD5 | 0.384 | SR-HSE | 0.052 |
| SR-MMP | 0.025 | SR-p53 | 0.022 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.