Compound information
- Natural Products
- ZC95071
- Molecular Formula
- C10H10ClN5O2
- Molecular Weight
- 267.05230224 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-methoxy-5-(tetrazol-1-yl)phenyl]acetamide
- InChI
- InChI=1S/C10H10ClN5O2/c1-18-9-3-7(13-10(17)5-11)2-8(4-9)16-6-12-14-15-16/h2-4,6H,5H2,1H3,(H,13,17)
- InChI Key
- HFPIEXTXPFCHEZ-UHFFFAOYSA-N
- SMILES
- COc1cc(NC(=O)CCl)cc(-n2cnnn2)c1
- Source
- ZINC000000374109
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 81.93 Å2 | LogP | 1.228 |
| LogS | -2.796 | LogD | 1.0 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.193 | Pgp substrate | 0.002 |
| HIA | 0.953 | F20 % | 0.073 |
| F30 % | 0.81 | Caco-2 | -4.914 |
| MDCK | -5.682 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 85.382 |
| VD | 0.785 | Fu | 0.327 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.714 |
| CYP2A6 substrate | 0.253 | CYP2B6 substrate | 0.458 |
| CYP2C19 inhibitor | 0.948 | CYP2C19 substrate | 0.744 |
| CYP2C8 substrate | 0.561 | CYP2C9 inhibitor | 0.481 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.272 |
| CYP2D6 substrate | 0.293 | CYP2E1 substrate | 0.157 |
| CYP3A4 inhibitor | 0.967 | CYP3A4 substrate | 0.826 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.924 | CL | 9.411 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.219 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.694 | Rat Oral Acute Toxicity | 0.584 |
| FDAMDD | 0.25 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.972 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.815 | Respiratory Toxicity | 0.467 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.743 | IGC50 | 1.46 |
| LC50FM | 1.626 | LC50DM | 3.889 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.22 | NR-AR-LBD | 0.513 |
| NR-AhR | 0.371 | NR-Aromatase | 0.049 |
| NR-ER | 0.689 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.906 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.912 | SR-HSE | 0.25 |
| SR-MMP | 0.046 | SR-p53 | 0.206 |
Similar covalent drugs
No similar covalent drugs found for this compound.