Compound information
- Natural Products
- ZC842822
- Molecular Formula
- C13H20N2O3
- Molecular Weight
- 252.1473925 g/mol
- Structure
-
- IUPAC Name
- 1-(3,5-dimethoxyphenyl)-3-isobutyl-urea
- InChI
- InChI=1S/C13H20N2O3/c1-9(2)8-14-13(16)15-10-5-11(17-3)7-12(6-10)18-4/h5-7,9H,8H2,1-4H3,(H2,14,15,16)
- InChI Key
- PFZJZTUSGUJHQY-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)NCC(C)C)cc(OC)c1
- Source
- ZINC000009874588
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 59.59 Å2 | LogP | 2.935 |
| LogS | -3.857 | LogD | 3.336 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.089 | Pgp substrate | 0.005 |
| HIA | 0.965 | F20 % | 0.992 |
| F30 % | 0.858 | Caco-2 | -4.682 |
| MDCK | -4.863 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.946 | PPB | 93.001 |
| VD | 1.132 | Fu | 0.574 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.952 | CYP1A2 substrate | 0.732 |
| CYP2A6 substrate | 0.44 | CYP2B6 substrate | 0.476 |
| CYP2C19 inhibitor | 0.958 | CYP2C19 substrate | 0.833 |
| CYP2C8 substrate | 0.722 | CYP2C9 inhibitor | 0.747 |
| CYP2C9 substrate | 0.005 | CYP2D6 inhibitor | 0.62 |
| CYP2D6 substrate | 0.827 | CYP2E1 substrate | 0.253 |
| CYP3A4 inhibitor | 0.836 | CYP3A4 substrate | 0.813 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.913 | CL | 10.669 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.521 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.075 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.071 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.798 | IGC50 | 2.752 |
| LC50FM | 3.531 | LC50DM | 4.487 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.108 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.031 | NR-Aromatase | 0.065 |
| NR-ER | 0.255 | NR-ER-LBD | 0.255 |
| NR-PPAR-gamma | 0.222 | SR-ARE | 0.118 |
| SR-ATAD5 | 0.408 | SR-HSE | 0.05 |
| SR-MMP | 0.008 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.