Compound information
- Natural Products
- ZC472300
- Molecular Formula
- C13H15N3O3
- Molecular Weight
- 261.11134134 g/mol
- Structure
-
- IUPAC Name
- oxetan-3-yl N-[(1-methylindazol-3-yl)methyl]carbamate
- InChI
- InChI=1S/C13H15N3O3/c1-16-12-5-3-2-4-10(12)11(15-16)6-14-13(17)19-9-7-18-8-9/h2-5,9H,6-8H2,1H3,(H,14,17)
- InChI Key
- RWKWAWKIJVFXDH-UHFFFAOYSA-N
- SMILES
- Cn1nc(CNC(=O)OC2COC2)c2ccccc21
- Source
- ZINC000902923279
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 65.38 Å2 | LogP | 0.723 |
| LogS | -2.31 | LogD | 1.222 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.829 | Pgp substrate | 0.925 |
| HIA | 0.965 | F20 % | 0.265 |
| F30 % | 0.537 | Caco-2 | -4.551 |
| MDCK | -4.715 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.974 | PPB | 74.136 |
| VD | 0.925 | Fu | 0.513 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.246 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.686 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.148 | CYP2C19 substrate | 0.573 |
| CYP2C8 substrate | 0.522 | CYP2C9 inhibitor | 0.069 |
| CYP2C9 substrate | 0.366 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.875 | CYP2E1 substrate | 0.153 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.641 | CL | 4.133 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.698 |
| Mutagenicity | 0.714 | Rat Oral Acute Toxicity | 0.225 |
| FDAMDD | 0.507 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.93 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.347 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.24 | IGC50 | 2.526 |
| LC50FM | 3.355 | LC50DM | 1.083 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.269 |
| NR-AhR | 0.456 | NR-Aromatase | 0.023 |
| NR-ER | 0.173 | NR-ER-LBD | 0.28 |
| NR-PPAR-gamma | 0.227 | SR-ARE | 0.181 |
| SR-ATAD5 | 0.562 | SR-HSE | 0.231 |
| SR-MMP | 0.007 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.