Compound information
- Natural Products
- ZC124947
- Molecular Formula
- C12H14N4O3
- Molecular Weight
- 262.106590308 g/mol
- Structure
-
- IUPAC Name
- 2-[(1-methylindazol-6-yl)methylcarbamoylamino]acetic acid
- InChI
- InChI=1S/C12H14N4O3/c1-16-10-4-8(2-3-9(10)6-15-16)5-13-12(19)14-7-11(17)18/h2-4,6H,5,7H2,1H3,(H,17,18)(H2,13,14,19)
- InChI Key
- VFFNIEGUDSUMQE-UHFFFAOYSA-N
- SMILES
- Cn1ncc2ccc(CNC(=O)NCC(=O)O)cc21
- Source
- ZINC000909025039
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 96.25 Å2 | LogP | -0.936 |
| LogS | -2.493 | LogD | -1.017 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.0 | Pgp substrate | 0.013 |
| HIA | 0.954 | F20 % | 0.769 |
| F30 % | 0.014 | Caco-2 | -5.513 |
| MDCK | -5.636 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 84.393 |
| VD | 0.562 | Fu | 0.227 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.712 |
| CYP2A6 substrate | 0.339 | CYP2B6 substrate | 0.474 |
| CYP2C19 inhibitor | 0.022 | CYP2C19 substrate | 0.578 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.032 |
| CYP2C9 substrate | 0.993 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.46 | CYP2E1 substrate | 0.406 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.919 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.75 | CL | 2.785 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.332 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.273 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.031 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.035 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.901 | IGC50 | 1.65 |
| LC50FM | 0.579 | LC50DM | -0.793 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.333 |
| NR-AhR | 0.045 | NR-Aromatase | 0.024 |
| NR-ER | 0.32 | NR-ER-LBD | 0.263 |
| NR-PPAR-gamma | 0.4 | SR-ARE | 0.037 |
| SR-ATAD5 | 0.276 | SR-HSE | 0.028 |
| SR-MMP | 0.008 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.