Compound information
- Natural Products
- ZC59240
- Molecular Formula
- C8H11N3O
- Molecular Weight
- 165.090211972 g/mol
- Structure
-
- IUPAC Name
- [4-(aminomethyl)phenyl]urea
- InChI
- InChI=1S/C8H11N3O/c9-5-6-1-3-7(4-2-6)11-8(10)12/h1-4H,5,9H2,(H3,10,11,12)
- InChI Key
- NTXHODRGDRNTNY-UHFFFAOYSA-N
- SMILES
- NCc1ccc(NC(N)=O)cc1
- Source
- ZINC000012505322
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 81.14 Å2 | LogP | -0.024 |
| LogS | -0.74 | LogD | -0.109 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.096 | Pgp substrate | 0.069 |
| HIA | 0.965 | F20 % | 0.991 |
| F30 % | 0.977 | Caco-2 | -4.815 |
| MDCK | -5.305 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 11.78 |
| VD | 1.341 | Fu | -0.051 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.012 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.744 | CYP2B6 substrate | 0.51 |
| CYP2C19 inhibitor | 0.027 | CYP2C19 substrate | 0.763 |
| CYP2C8 substrate | 0.788 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.656 | CYP2D6 inhibitor | 0.042 |
| CYP2D6 substrate | 0.84 | CYP2E1 substrate | 0.874 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.802 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.231 | CL | 6.816 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.053 | Hepatotoxicity | 0.491 |
| Mutagenicity | 0.641 | Rat Oral Acute Toxicity | 0.264 |
| FDAMDD | 0.189 | Skin Sensitization | 0.986 |
| Carcinogenicity | 0.433 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.091 | Respiratory Toxicity | 0.219 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.298 | IGC50 | 2.291 |
| LC50FM | 2.559 | LC50DM | 2.388 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.135 | NR-AR-LBD | 0.235 |
| NR-AhR | 0.102 | NR-Aromatase | 0.028 |
| NR-ER | 0.3 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.292 | SR-ARE | 0.118 |
| SR-ATAD5 | 0.365 | SR-HSE | 0.063 |
| SR-MMP | 0.029 | SR-p53 | 0.042 |
Similar covalent drugs
No similar covalent drugs found for this compound.