Compound information
- Natural Products
- ZC101450
- Molecular Formula
- C11H13N5O4
- Molecular Weight
- 279.096753896 g/mol
- Structure
-
- IUPAC Name
- (3Z)-3-(carbamoylhydrazono)-N-(4-nitrophenyl)butanamide
- InChI
- InChI=1S/C11H13N5O4/c1-7(14-15-11(12)18)6-10(17)13-8-2-4-9(5-3-8)16(19)20/h2-5H,6H2,1H3,(H,13,17)(H3,12,15,18)/b14-7-
- InChI Key
- FBTUIVCIEVWLJG-AUWJEWJLSA-N
- SMILES
- C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/NC(N)=O
- Source
- ZINC000005503161
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 1 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 139.72 Å2 | LogP | 1.568 |
| LogS | -2.826 | LogD | 0.84 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.005 |
| HIA | 0.953 | F20 % | 0.719 |
| F30 % | 0.455 | Caco-2 | -5.836 |
| MDCK | -5.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.972 | PPB | 72.843 |
| VD | 0.254 | Fu | 0.247 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.305 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.766 | CYP2B6 substrate | 0.544 |
| CYP2C19 inhibitor | 0.204 | CYP2C19 substrate | 0.893 |
| CYP2C8 substrate | 0.815 | CYP2C9 inhibitor | 0.179 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.773 | CYP2E1 substrate | 0.748 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.852 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.161 | CL | 2.756 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.566 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.898 | Rat Oral Acute Toxicity | 0.427 |
| FDAMDD | 0.224 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.721 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.474 | Respiratory Toxicity | 0.919 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.348 | IGC50 | 2.228 |
| LC50FM | 3.701 | LC50DM | 3.837 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.355 | NR-Aromatase | 0.026 |
| NR-ER | 0.356 | NR-ER-LBD | 0.417 |
| NR-PPAR-gamma | 0.508 | SR-ARE | 0.055 |
| SR-ATAD5 | 0.42 | SR-HSE | 0.099 |
| SR-MMP | 0.311 | SR-p53 | 0.595 |
Similar covalent drugs
No similar covalent drugs found for this compound.