Compound information
- Natural Products
- ZC293742
- Molecular Formula
- C10H11N5O2
- Molecular Weight
- 233.091274592 g/mol
- Structure
-
- IUPAC Name
- 1-(4-methoxyphenyl)-3-(1,2,4-triazol-4-yl)urea
- InChI
- InChI=1S/C10H11N5O2/c1-17-9-4-2-8(3-5-9)13-10(16)14-15-6-11-12-7-15/h2-7H,1H3,(H2,13,14,16)
- InChI Key
- QPQURSSZEBUBGP-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)Nn2cnnc2)cc1
- Source
- ZINC000004017668
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 81.07 Å2 | LogP | 0.683 |
| LogS | -2.683 | LogD | 0.687 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.143 | Pgp substrate | 0.008 |
| HIA | 0.967 | F20 % | 0.988 |
| F30 % | 0.376 | Caco-2 | -4.495 |
| MDCK | -4.99 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.908 | PPB | 42.969 |
| VD | 0.473 | Fu | 0.25 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.619 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.276 | CYP2C19 substrate | 0.797 |
| CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.475 |
| CYP2C9 substrate | 0.982 | CYP2D6 inhibitor | 0.313 |
| CYP2D6 substrate | 0.912 | CYP2E1 substrate | 0.762 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.972 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.881 | CL | 12.371 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.508 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.255 |
| FDAMDD | 0.227 | Skin Sensitization | 0.207 |
| Carcinogenicity | 0.868 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.064 | Respiratory Toxicity | 0.535 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.511 | IGC50 | 2.035 |
| LC50FM | 0.882 | LC50DM | 3.76 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.103 | NR-AR-LBD | 0.213 |
| NR-AhR | 0.475 | NR-Aromatase | 0.042 |
| NR-ER | 0.499 | NR-ER-LBD | 0.242 |
| NR-PPAR-gamma | 0.392 | SR-ARE | 0.394 |
| SR-ATAD5 | 0.516 | SR-HSE | 0.038 |
| SR-MMP | 0.195 | SR-p53 | 0.054 |
Similar covalent drugs
No similar covalent drugs found for this compound.