Compound information
- Natural Products
- ZC64938
- Molecular Formula
- C12H13N3O2
- Molecular Weight
- 231.100776656 g/mol
- Structure
-
- IUPAC Name
- (2S)-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-/m0/s1
- InChI Key
- JUBGLFHUUHSFFX-NSHDSACASA-N
- SMILES
- Cn1nc(CNC(=O)[C@@H]2CO2)c2ccccc21
- Source
- ZINC001875372624
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 | 0.536 |
| LogS | -1.554 | LogD | 1.173 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.886 | Pgp substrate | 0.049 |
| HIA | 0.965 | F20 % | 0.747 |
| F30 % | 0.962 | Caco-2 | -4.679 |
| MDCK | -5.016 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.892 | PPB | 70.922 |
| VD | 1.166 | Fu | 0.335 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.034 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.036 | CYP2C19 substrate | 0.811 |
| CYP2C8 substrate | 0.591 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.872 | CYP2E1 substrate | 0.215 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.645 | CL | 6.898 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.572 |
| Mutagenicity | 0.997 | Rat Oral Acute Toxicity | 0.213 |
| FDAMDD | 0.441 | Skin Sensitization | 0.044 |
| Carcinogenicity | 0.934 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.096 | Respiratory Toxicity | 0.387 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.484 | IGC50 | 2.922 |
| LC50FM | 2.46 | LC50DM | 0.094 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.635 |
| NR-AhR | 0.579 | NR-Aromatase | 0.126 |
| NR-ER | 0.177 | NR-ER-LBD | 0.303 |
| NR-PPAR-gamma | 0.261 | SR-ARE | 0.046 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.28 |
| SR-MMP | 0.008 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.