Compound information
- Natural Products
- ZC4333
- Molecular Formula
- C11H15N3O5
- Molecular Weight
- 269.10117058 g/mol
- Structure
-
- IUPAC Name
- 4-[[(2S)-oxiran-2-yl]methyl]-1,2-bis[[(2R)-oxiran-2-yl]methyl]-1,2,4-triazolidine-3,5-dione
- InChI
- InChI=1S/C11H15N3O5/c15-10-12(1-7-4-17-7)11(16)14(3-9-6-19-9)13(10)2-8-5-18-8/h7-9H,1-6H2/t7-,8+,9+/m0/s1
- InChI Key
- ZTXDHEQQZVFGPK-DJLDLDEBSA-N
- SMILES
- O=c1n(C[C@H]2CO2)c(=O)n(C[C@@H]2CO2)n1C[C@@H]1CO1
- Source
- ZINC000001575260
Warheads
- Epoxide
-
- Epoxide
-
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 86.52 Å2 | LogP | -0.548 |
| LogS | -1.361 | LogD | 0.075 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.733 | Pgp substrate | 0.17 |
| HIA | 0.885 | F20 % | 0.9 |
| F30 % | 0.4 | Caco-2 | -4.315 |
| MDCK | -5.022 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 70.009 |
| VD | 0.765 | Fu | 0.092 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.024 | CYP1A2 substrate | 0.584 |
| CYP2A6 substrate | 0.631 | CYP2B6 substrate | 0.431 |
| CYP2C19 inhibitor | 0.043 | CYP2C19 substrate | 0.583 |
| CYP2C8 substrate | 0.538 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.685 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.506 | CYP2E1 substrate | 0.274 |
| CYP3A4 inhibitor | 0.929 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.939 | CL | 1.48 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.099 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.998 | Rat Oral Acute Toxicity | 0.893 |
| FDAMDD | 0.188 | Skin Sensitization | 0.298 |
| Carcinogenicity | 0.965 | Eye Corrosion | 0.053 |
| Eye Irritation | 0.788 | Respiratory Toxicity | 0.167 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.18 | IGC50 | 2.474 |
| LC50FM | -0.206 | LC50DM | 0.032 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.229 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.004 | NR-Aromatase | 0.03 |
| NR-ER | 0.088 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.113 | SR-ARE | 0.075 |
| SR-ATAD5 | 0.672 | SR-HSE | 0.834 |
| SR-MMP | 0.007 | SR-p53 | 0.798 |
Similar covalent drugs
No similar covalent drugs found for this compound.