Compound information
- Natural Products
- ZC183792
- Molecular Formula
- C9H12N2O2
- Molecular Weight
- 180.089877624 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-3-methyl-urea
- InChI
- InChI=1S/C9H12N2O2/c1-10-9(12)11-7-3-5-8(13-2)6-4-7/h3-6H,1-2H3,(H2,10,11,12)
- InChI Key
- OGKWRWBQAFIIQZ-UHFFFAOYSA-N
- SMILES
- CNC(=O)Nc1ccc(OC)cc1
- Source
- ZINC000000396345
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 1.134 |
| LogS | -2.412 | LogD | 1.468 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.148 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.365 | Caco-2 | -4.663 |
| MDCK | -4.746 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 70.362 |
| VD | 0.741 | Fu | 0.362 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.763 |
| CYP2A6 substrate | 0.808 | CYP2B6 substrate | 0.579 |
| CYP2C19 inhibitor | 0.542 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.046 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.031 |
| CYP2D6 substrate | 0.982 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.06 | CYP3A4 substrate | 0.933 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.752 | CL | 9.577 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.604 |
| Mutagenicity | 0.08 | Rat Oral Acute Toxicity | 0.103 |
| FDAMDD | 0.128 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.562 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.142 | Respiratory Toxicity | 0.06 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.305 | IGC50 | 2.208 |
| LC50FM | 2.951 | LC50DM | 4.289 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.601 | NR-Aromatase | 0.034 |
| NR-ER | 0.44 | NR-ER-LBD | 0.273 |
| NR-PPAR-gamma | 0.278 | SR-ARE | 0.463 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.053 |
| SR-MMP | 0.03 | SR-p53 | 0.04 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.