Compound information
- Natural Products
- ZC163955
- Molecular Formula
- C9H13N3O
- Molecular Weight
- 179.105862036 g/mol
- Structure
-
- IUPAC Name
- 1-(4-aminophenyl)-1,3-dimethyl-urea
- InChI
- InChI=1S/C9H13N3O/c1-11-9(13)12(2)8-5-3-7(10)4-6-8/h3-6H,10H2,1-2H3,(H,11,13)
- InChI Key
- PRAHGOUTCFJSEM-UHFFFAOYSA-N
- SMILES
- CNC(=O)N(C)c1ccc(N)cc1
- Source
- ZINC000125105991
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.36 Å2 | LogP | -0.041 |
| LogS | -1.127 | LogD | 0.284 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.822 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.798 | Caco-2 | -4.608 |
| MDCK | -5.336 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.264 | PPB | 67.67 |
| VD | 0.81 | Fu | 0.174 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.133 | CYP1A2 substrate | 0.731 |
| CYP2A6 substrate | 0.866 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.067 | CYP2C19 substrate | 0.761 |
| CYP2C8 substrate | 0.82 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.037 |
| CYP2D6 substrate | 0.937 | CYP2E1 substrate | 0.895 |
| CYP3A4 inhibitor | 0.277 | CYP3A4 substrate | 0.929 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.705 | CL | 7.241 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.609 |
| Mutagenicity | 0.188 | Rat Oral Acute Toxicity | 0.243 |
| FDAMDD | 0.222 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.192 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.719 | Respiratory Toxicity | 0.136 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.146 | IGC50 | 2.071 |
| LC50FM | 2.653 | LC50DM | 1.056 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.944 | NR-Aromatase | 0.237 |
| NR-ER | 0.81 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.399 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.795 | SR-HSE | 0.101 |
| SR-MMP | 0.862 | SR-p53 | 0.425 |
Similar covalent drugs
No similar covalent drugs found for this compound.