Compound information
- Natural Products
- ZC588
- Molecular Formula
- C7H10N4O3
- Molecular Weight
- 198.07529018 g/mol
- Structure
-
- IUPAC Name
- 1,4-bis[[(2R)-oxiran-2-yl]methyl]tetrazol-5-one
- InChI
- InChI=1S/C7H10N4O3/c12-7-10(1-5-3-13-5)8-9-11(7)2-6-4-14-6/h5-6H,1-4H2/t5-,6-/m1/s1
- InChI Key
- KMJXJQIBBKPADD-PHDIDXHHSA-N
- SMILES
- O=c1n(C[C@@H]2CO2)nnn1C[C@@H]1CO1
- Source
- ZINC000000494452
Warheads
- Epoxide
-
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 77.77 Å2 | LogP | -0.585 |
| LogS | -0.715 | LogD | -0.04 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.318 | Pgp substrate | 0.002 |
| HIA | 0.909 | F20 % | 0.545 |
| F30 % | 0.315 | Caco-2 | -4.295 |
| MDCK | -4.599 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.73 | PPB | 55.413 |
| VD | 0.738 | Fu | 0.257 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.03 | CYP1A2 substrate | 0.534 |
| CYP2A6 substrate | 0.557 | CYP2B6 substrate | 0.379 |
| CYP2C19 inhibitor | 0.051 | CYP2C19 substrate | 0.487 |
| CYP2C8 substrate | 0.372 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.304 | CYP2E1 substrate | 0.297 |
| CYP3A4 inhibitor | 0.668 | CYP3A4 substrate | 0.332 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.971 | CL | 2.912 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.027 | Hepatotoxicity | 0.93 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.809 |
| FDAMDD | 0.231 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.961 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.666 | Respiratory Toxicity | 0.222 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.489 | IGC50 | 1.645 |
| LC50FM | 0.315 | LC50DM | 2.139 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.008 | NR-Aromatase | 0.02 |
| NR-ER | 0.11 | NR-ER-LBD | 0.294 |
| NR-PPAR-gamma | 0.126 | SR-ARE | 0.063 |
| SR-ATAD5 | 0.342 | SR-HSE | 0.084 |
| SR-MMP | 0.007 | SR-p53 | 0.065 |
Similar covalent drugs
No similar covalent drugs found for this compound.