Compound information
- Natural Products
- ZC4095
- Molecular Formula
- C12H15N3O6
- Molecular Weight
- 297.0960852 g/mol
- Structure
-
- IUPAC Name
- 5-[[(2S)-oxiran-2-yl]methyl]-1,3-bis[[(2R)-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione
- InChI
- InChI=1S/C12H15N3O6/c16-10-13(1-7-4-19-7)11(17)15(3-9-6-21-9)12(18)14(10)2-8-5-20-8/h7-9H,1-6H2/t7-,8-,9+/m1/s1
- InChI Key
- OUPZKGBUJRBPGC-HLTSFMKQSA-N
- SMILES
- O=c1n(C[C@H]2CO2)c(=O)n(C[C@@H]2CO2)c(=O)n1C[C@@H]1CO1
- Source
- ZINC000018059326
Warheads
- Epoxide
-
- Epoxide
-
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 9 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 103.59 Å2 | LogP | -0.429 |
| LogS | -1.445 | LogD | 0.143 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.527 | Pgp substrate | 0.232 |
| HIA | 0.89 | F20 % | 0.749 |
| F30 % | 0.593 | Caco-2 | -4.344 |
| MDCK | -5.493 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 78.431 |
| VD | 0.993 | Fu | 0.078 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.703 | CYP2B6 substrate | 0.499 |
| CYP2C19 inhibitor | 0.032 | CYP2C19 substrate | 0.655 |
| CYP2C8 substrate | 0.524 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.363 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.468 | CYP2E1 substrate | 0.357 |
| CYP3A4 inhibitor | 0.938 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.823 | CL | 1.607 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.173 | Hepatotoxicity | 0.993 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.912 |
| FDAMDD | 0.119 | Skin Sensitization | 0.426 |
| Carcinogenicity | 0.644 | Eye Corrosion | 0.019 |
| Eye Irritation | 0.868 | Respiratory Toxicity | 0.074 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.16 | IGC50 | 2.408 |
| LC50FM | -2.41 | LC50DM | 0.127 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.339 |
| NR-AhR | 0.005 | NR-Aromatase | 0.032 |
| NR-ER | 0.071 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.122 | SR-ARE | 0.103 |
| SR-ATAD5 | 0.7 | SR-HSE | 0.892 |
| SR-MMP | 0.007 | SR-p53 | 0.943 |
Similar covalent drugs
No similar covalent drugs found for this compound.