Compound information
- Natural Products
- ZC65356
- Molecular Formula
- C12H13N3O2
- Molecular Weight
- 231.100776656 g/mol
- Structure
-
- IUPAC Name
- (2R)-N-[(1-methylindazol-3-yl)methyl]oxirane-2-carboxamide
- InChI
- InChI=1S/C12H13N3O2/c1-15-10-5-3-2-4-8(10)9(14-15)6-13-12(16)11-7-17-11/h2-5,11H,6-7H2,1H3,(H,13,16)/t11-/m1/s1
- InChI Key
- JUBGLFHUUHSFFX-LLVKDONJSA-N
- SMILES
- Cn1nc(CNC(=O)[C@H]2CO2)c2ccccc21
- Source
- ZINC001875372623
Warheads
- Epoxide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 59.45 Å2 | LogP | 0.511 |
| LogS | -1.839 | LogD | 1.256 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.467 | Pgp substrate | 0.054 |
| HIA | 0.965 | F20 % | 0.72 |
| F30 % | 0.971 | Caco-2 | -4.711 |
| MDCK | -4.878 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.918 | PPB | 57.962 |
| VD | 1.411 | Fu | 0.314 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.183 | CYP1A2 substrate | 0.692 |
| CYP2A6 substrate | 0.76 | CYP2B6 substrate | 0.549 |
| CYP2C19 inhibitor | 0.123 | CYP2C19 substrate | 0.652 |
| CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.685 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.774 | CYP2E1 substrate | 0.584 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.799 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.607 | CL | 5.588 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.619 |
| Mutagenicity | 0.955 | Rat Oral Acute Toxicity | 0.119 |
| FDAMDD | 0.346 | Skin Sensitization | 0.016 |
| Carcinogenicity | 0.805 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.022 | Respiratory Toxicity | 0.301 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.771 | IGC50 | 2.597 |
| LC50FM | 1.796 | LC50DM | -0.312 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.579 | NR-Aromatase | 0.029 |
| NR-ER | 0.177 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.186 | SR-ARE | 0.049 |
| SR-ATAD5 | 0.402 | SR-HSE | 0.074 |
| SR-MMP | 0.007 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.