Compound information
- Natural Products
- ZC1070241
- Molecular Formula
- C12H18N2O2
- Molecular Weight
- 222.136827816 g/mol
- Structure
-
- IUPAC Name
- 1,1-diethyl-3-(4-methoxyphenyl)urea
- InChI
- InChI=1S/C12H18N2O2/c1-4-14(5-2)12(15)13-10-6-8-11(16-3)9-7-10/h6-9H,4-5H2,1-3H3,(H,13,15)
- InChI Key
- CBMMXDCCAANWCD-UHFFFAOYSA-N
- SMILES
- CCN(CC)C(=O)Nc1ccc(OC)cc1
- Source
- ZINC000000134158
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.389 |
| LogS | -2.845 | LogD | 2.326 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.167 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.813 | Caco-2 | -4.557 |
| MDCK | -4.705 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.941 | PPB | 75.9 |
| VD | 0.937 | Fu | 0.334 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.53 | CYP1A2 substrate | 0.726 |
| CYP2A6 substrate | 0.868 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.566 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.832 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.99 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.769 | CL | 11.577 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.634 | Hepatotoxicity | 0.417 |
| Mutagenicity | 0.27 | Rat Oral Acute Toxicity | 0.054 |
| FDAMDD | 0.139 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.609 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.304 | Respiratory Toxicity | 0.93 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.901 | IGC50 | 3.084 |
| LC50FM | 3.721 | LC50DM | 4.582 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.173 | NR-AR-LBD | 0.218 |
| NR-AhR | 0.842 | NR-Aromatase | 0.136 |
| NR-ER | 0.463 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.233 | SR-ARE | 0.179 |
| SR-ATAD5 | 0.548 | SR-HSE | 0.082 |
| SR-MMP | 0.151 | SR-p53 | 0.062 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.