Compound information
- Natural Products
- ZC856477
- Molecular Formula
- C14H12ClN5O
- Molecular Weight
- 301.073037684 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[1-(1-phenylpyrazol-4-yl)pyrazol-4-yl]acetamide
- InChI
- InChI=1S/C14H12ClN5O/c15-6-14(21)18-11-7-16-19(9-11)13-8-17-20(10-13)12-4-2-1-3-5-12/h1-5,7-10H,6H2,(H,18,21)
- InChI Key
- GYMADSRTIGKXFH-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cnn(-c2cnn(-c3ccccc3)c2)c1
- Source
- ZINC000020530679
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 64.74 Å2 | LogP | 2.031 |
| LogS | -3.435 | LogD | 2.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.181 | Pgp substrate | 0.029 |
| HIA | 0.962 | F20 % | 0.976 |
| F30 % | 0.957 | Caco-2 | -5.024 |
| MDCK | -5.76 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.417 | PPB | 96.364 |
| VD | 1.189 | Fu | 1.123 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.968 | CYP1A2 substrate | 0.775 |
| CYP2A6 substrate | 0.513 | CYP2B6 substrate | 0.729 |
| CYP2C19 inhibitor | 0.712 | CYP2C19 substrate | 0.839 |
| CYP2C8 substrate | 0.728 | CYP2C9 inhibitor | 0.911 |
| CYP2C9 substrate | 0.111 | CYP2D6 inhibitor | 0.412 |
| CYP2D6 substrate | 0.673 | CYP2E1 substrate | 0.298 |
| CYP3A4 inhibitor | 0.373 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.651 | CL | 8.999 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.611 | Hepatotoxicity | 0.936 |
| Mutagenicity | 0.596 | Rat Oral Acute Toxicity | 0.112 |
| FDAMDD | 0.326 | Skin Sensitization | 0.931 |
| Carcinogenicity | 0.649 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.14 | Respiratory Toxicity | 0.667 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.815 | IGC50 | 3.23 |
| LC50FM | 0.138 | LC50DM | 0.71 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.555 | NR-AR-LBD | 0.553 |
| NR-AhR | 0.798 | NR-Aromatase | 0.416 |
| NR-ER | 0.83 | NR-ER-LBD | 0.706 |
| NR-PPAR-gamma | 0.953 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.932 | SR-HSE | 0.869 |
| SR-MMP | 0.409 | SR-p53 | 0.887 |
Similar covalent drugs
No similar covalent drugs found for this compound.