Compound information
- Natural Products
- ZC2076353
- Molecular Formula
- C15H12N4O4
- Molecular Weight
- 312.085854864 g/mol
- Structure
-
- IUPAC Name
- 1-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-nitrophenyl)urea
- InChI
- InChI=1S/C15H12N4O4/c1-9-16-13-8-11(5-6-14(13)23-9)18-15(20)17-10-3-2-4-12(7-10)19(21)22/h2-8H,1H3,(H2,17,18,20)
- InChI Key
- CDDOJKHNIVGABH-UHFFFAOYSA-N
- SMILES
- Cc1nc2cc(NC(=O)Nc3cccc([N+](=O)[O-])c3)ccc2o1
- Source
- ZINC000000470286
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 110.3 Å2 | LogP | 3.25 |
| LogS | -5.148 | LogD | 3.065 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.135 | Pgp substrate | 0.029 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.884 | Caco-2 | -4.874 |
| MDCK | -4.7 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.164 | PPB | 60.834 |
| VD | 0.525 | Fu | 1.66 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.991 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.688 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.914 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.842 | CYP2C9 inhibitor | 0.784 |
| CYP2C9 substrate | 0.959 | CYP2D6 inhibitor | 0.934 |
| CYP2D6 substrate | 0.759 | CYP2E1 substrate | 0.266 |
| CYP3A4 inhibitor | 0.717 | CYP3A4 substrate | 0.991 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.417 | CL | 5.554 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.367 | Hepatotoxicity | 0.868 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.107 |
| FDAMDD | 0.75 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.531 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.048 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.784 | IGC50 | 3.299 |
| LC50FM | 4.95 | LC50DM | 4.081 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.407 | NR-AR-LBD | 0.324 |
| NR-AhR | 0.974 | NR-Aromatase | 0.05 |
| NR-ER | 0.737 | NR-ER-LBD | 0.424 |
| NR-PPAR-gamma | 0.745 | SR-ARE | 0.913 |
| SR-ATAD5 | 0.664 | SR-HSE | 0.061 |
| SR-MMP | 0.937 | SR-p53 | 0.839 |
Similar covalent drugs
No similar covalent drugs found for this compound.