Compound information
- Natural Products
- ZC1760252
- Molecular Formula
- C18H16N4O
- Molecular Weight
- 304.132411132 g/mol
- Structure
-
- IUPAC Name
- N-(1-phenylpyrazol-4-yl)isoindoline-2-carboxamide
- InChI
- InChI=1S/C18H16N4O/c23-18(21-11-14-6-4-5-7-15(14)12-21)20-16-10-19-22(13-16)17-8-2-1-3-9-17/h1-10,13H,11-12H2,(H,20,23)
- InChI Key
- WYNQMTLDIVUCPZ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cnn(-c2ccccc2)c1)N1Cc2ccccc2C1
- Source
- ZINC000095401065
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 4 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 50.16 Å2 | LogP | 3.178 |
| LogS | -3.769 | LogD | 3.542 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.024 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.872 | Caco-2 | -5.087 |
| MDCK | -5.403 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.141 | PPB | 95.027 |
| VD | 1.134 | Fu | 1.561 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.814 |
| CYP2A6 substrate | 0.652 | CYP2B6 substrate | 0.8 |
| CYP2C19 inhibitor | 0.979 | CYP2C19 substrate | 0.813 |
| CYP2C8 substrate | 0.832 | CYP2C9 inhibitor | 0.954 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.691 |
| CYP2D6 substrate | 0.991 | CYP2E1 substrate | 0.515 |
| CYP3A4 inhibitor | 0.437 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.763 | CL | 8.799 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.523 | Hepatotoxicity | 0.983 |
| Mutagenicity | 0.106 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.21 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.334 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.584 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.358 | IGC50 | 3.709 |
| LC50FM | 4.547 | LC50DM | 0.234 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.355 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.911 | NR-Aromatase | 0.2 |
| NR-ER | 0.805 | NR-ER-LBD | 0.423 |
| NR-PPAR-gamma | 0.509 | SR-ARE | 0.821 |
| SR-ATAD5 | 0.695 | SR-HSE | 0.143 |
| SR-MMP | 0.693 | SR-p53 | 0.554 |
Similar covalent drugs
No similar covalent drugs found for this compound.