Compound information
- Natural Products
- ZC181725
- Molecular Formula
- C10H14N2O2
- Molecular Weight
- 194.105527688 g/mol
- Structure
-
- IUPAC Name
- 3-(4-methoxyphenyl)-1,1-dimethyl-urea
- InChI
- InChI=1S/C10H14N2O2/c1-12(2)10(13)11-8-4-6-9(14-3)7-5-8/h4-7H,1-3H3,(H,11,13)
- InChI Key
- LCLYWJDPJMDAQN-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)N(C)C)cc1
- Source
- ZINC000000395166
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 0.978 |
| LogS | -2.082 | LogD | 1.426 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.462 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.521 | Caco-2 | -4.591 |
| MDCK | -4.781 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 69.171 |
| VD | 0.842 | Fu | 0.28 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.861 | CYP1A2 substrate | 0.746 |
| CYP2A6 substrate | 0.828 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.316 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.976 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.687 | CL | 11.529 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.33 |
| Mutagenicity | 0.109 | Rat Oral Acute Toxicity | 0.227 |
| FDAMDD | 0.094 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.922 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.865 | Respiratory Toxicity | 0.028 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.771 | IGC50 | 1.924 |
| LC50FM | 3.184 | LC50DM | 2.99 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.22 |
| NR-AhR | 0.901 | NR-Aromatase | 0.108 |
| NR-ER | 0.672 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.241 | SR-ARE | 0.391 |
| SR-ATAD5 | 0.614 | SR-HSE | 0.07 |
| SR-MMP | 0.079 | SR-p53 | 0.132 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.