Compound information
- Natural Products
- ZC53398
- Molecular Formula
- C8H11N3O2
- Molecular Weight
- 181.085126592 g/mol
- Structure
-
- IUPAC Name
- 1-amino-3-(4-methoxyphenyl)urea
- InChI
- InChI=1S/C8H11N3O2/c1-13-7-4-2-6(3-5-7)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
- InChI Key
- RRLBDHCXNYCIIU-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)NN)cc1
- Source
- ZINC000036948144
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 76.38 Å2 | LogP | -0.017 |
| LogS | -2.107 | LogD | 0.752 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.087 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.363 | Caco-2 | -4.676 |
| MDCK | -4.753 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.925 | PPB | 29.299 |
| VD | 0.862 | Fu | 0.122 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.822 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.285 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.798 | CYP2C9 inhibitor | 0.068 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.951 |
| CYP3A4 inhibitor | 0.655 | CYP3A4 substrate | 0.923 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.7 | CL | 10.792 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.82 |
| Mutagenicity | 0.404 | Rat Oral Acute Toxicity | 0.604 |
| FDAMDD | 0.208 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.898 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.868 | Respiratory Toxicity | 0.477 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.294 | IGC50 | 2.538 |
| LC50FM | 3.066 | LC50DM | 4.518 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.129 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.971 | NR-Aromatase | 0.032 |
| NR-ER | 0.513 | NR-ER-LBD | 0.298 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.555 |
| SR-ATAD5 | 0.495 | SR-HSE | 0.069 |
| SR-MMP | 0.042 | SR-p53 | 0.055 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.