Compound information
- Natural Products
- ZC267250
- Molecular Formula
- C12H11NO4
- Molecular Weight
- 233.068807832 g/mol
- Structure
-
- IUPAC Name
- (E)-1-[(2S)-2-methyloxiran-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
- InChI
- InChI=1S/C12H11NO4/c1-12(8-17-12)11(14)6-5-9-3-2-4-10(7-9)13(15)16/h2-7H,8H2,1H3/b6-5+/t12-/m0/s1
- InChI Key
- IDPKVZZOAVBQQZ-FYJFLYSWSA-N
- SMILES
- C[C@@]1(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)CO1
- Source
- ZINC000000493789
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 72.74 Å2 | LogP | 2.139 |
| LogS | -2.782 | LogD | 2.594 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.975 |
| F30 % | 0.945 | Caco-2 | -4.607 |
| MDCK | -4.478 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.053 | PPB | 86.631 |
| VD | 0.817 | Fu | 0.894 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.44 | CYP1A2 substrate | 0.728 |
| CYP2A6 substrate | 0.868 | CYP2B6 substrate | 0.713 |
| CYP2C19 inhibitor | 0.087 | CYP2C19 substrate | 0.84 |
| CYP2C8 substrate | 0.712 | CYP2C9 inhibitor | 0.892 |
| CYP2C9 substrate | 0.209 | CYP2D6 inhibitor | 0.288 |
| CYP2D6 substrate | 0.538 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.121 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.248 | CL | 9.773 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.935 | Rat Oral Acute Toxicity | 0.184 |
| FDAMDD | 0.088 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.852 | Eye Corrosion | 0.652 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.543 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.583 | IGC50 | 4.076 |
| LC50FM | 3.903 | LC50DM | 4.694 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.452 | NR-AR-LBD | 0.82 |
| NR-AhR | 0.06 | NR-Aromatase | 0.729 |
| NR-ER | 0.741 | NR-ER-LBD | 0.587 |
| NR-PPAR-gamma | 0.825 | SR-ARE | 0.705 |
| SR-ATAD5 | 0.843 | SR-HSE | 0.151 |
| SR-MMP | 0.458 | SR-p53 | 0.826 |
Similar covalent drugs
No similar covalent drugs found for this compound.