Compound information
- Natural Products
- ZC296348
- Molecular Formula
- C12H9N3O4
- Molecular Weight
- 259.059305768 g/mol
- Structure
-
- IUPAC Name
- (5Z)-5-[(E)-3-(3-nitrophenyl)prop-2-enylidene]imidazolidine-2,4-dione
- InChI
- InChI=1S/C12H9N3O4/c16-11-10(13-12(17)14-11)6-2-4-8-3-1-5-9(7-8)15(18)19/h1-7H,(H2,13,14,16,17)/b4-2+,10-6-
- InChI Key
- VGTHHLOWEWIINO-QXYPORFMSA-N
- SMILES
- O=C1NC(=O)/C(=C/C=C/c2cccc([N+](=O)[O-])c2)N1
- Source
- ZINC000005569003
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 101.34 Å2 | LogP | 2.471 |
| LogS | -3.646 | LogD | 2.158 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.061 | Pgp substrate | 0.007 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.969 | Caco-2 | -5.167 |
| MDCK | -4.941 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.016 | PPB | 90.673 |
| VD | 0.214 | Fu | 1.032 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.837 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.735 | CYP2B6 substrate | 0.656 |
| CYP2C19 inhibitor | 0.132 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.74 | CYP2C9 inhibitor | 0.484 |
| CYP2C9 substrate | 0.075 | CYP2D6 inhibitor | 0.207 |
| CYP2D6 substrate | 0.505 | CYP2E1 substrate | 0.209 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.343 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.469 | CL | 0.128 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.0 | Hepatotoxicity | 0.705 |
| Mutagenicity | 0.991 | Rat Oral Acute Toxicity | 0.816 |
| FDAMDD | 0.082 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.536 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.85 | Respiratory Toxicity | 0.085 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.587 | IGC50 | 2.142 |
| LC50FM | 3.661 | LC50DM | 4.394 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.175 | NR-AR-LBD | 0.363 |
| NR-AhR | 0.042 | NR-Aromatase | 0.067 |
| NR-ER | 0.162 | NR-ER-LBD | 0.53 |
| NR-PPAR-gamma | 0.465 | SR-ARE | 0.933 |
| SR-ATAD5 | 0.447 | SR-HSE | 0.085 |
| SR-MMP | 0.039 | SR-p53 | 0.9 |
Similar covalent drugs
No similar covalent drugs found for this compound.