Inhibitor information
- Natural Products
- NACP100223
- Molecular Formula
- C13H11N3O4
- Molecular Weight
- 273.074955832 g/mol
- Structure
-
- IUPAC Name
- 2-amino-5-(2-hydroxyanilino)-3,6-dioxo-cyclohexa-1,4-diene-1-carboxamide
- InChI
- InChI=1S/C13H11N3O4/c14-11-9(18)5-7(12(19)10(11)13(15)20)16-6-3-1-2-4-8(6)17/h1-5,16-17H,14H2,(H2,15,20)
- InChI Key
- PAYLFJFRBIHGBV-UHFFFAOYSA-N
- SMILES
- O=C(N)C=1C(=O)C(=CC(=O)C1N)NC=2C=CC=CC2O
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0151230
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 135.51 | LogP | 0.194 |
| LogS | -2.867 | LogD | 0.055 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.01 |
| HIA | 0.969 | F20 % | 0.995 |
| F30 % | 0.757 | Caco-2 | -5.117 |
| MDCK | -4.731 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.825 | PPB | 82.105 |
| VD | 0.767 | Fu | 0.634 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.934 | CYP1A2 substrate | 0.413 |
| CYP2A6 substrate | 0.279 | CYP2B6 substrate | 0.444 |
| CYP2C19 inhibitor | 0.186 | CYP2C19 substrate | 0.501 |
| CYP2C8 substrate | 0.551 | CYP2C9 inhibitor | 0.114 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.281 |
| CYP2D6 substrate | 0.075 | CYP2E1 substrate | 0.46 |
| CYP3A4 inhibitor | 0.151 | CYP3A4 substrate | 0.06 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.35 | CL | 2.46 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.519 | Hepatotoxicity | 0.991 |
| Mutagenicity | 0.146 | Rat Oral Acute Toxicity | 0.483 |
| FDAMDD | 0.045 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.984 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.777 | Respiratory Toxicity | 0.196 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.125 | IGC50 | 3.038 |
| LC50FM | 3.903 | LC50DM | 4.231 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.222 | NR-AR-LBD | 0.451 |
| NR-AhR | 0.941 | NR-Aromatase | 0.259 |
| NR-ER | 0.362 | NR-ER-LBD | 0.584 |
| NR-PPAR-gamma | 0.662 | SR-ARE | 0.759 |
| SR-ATAD5 | 0.676 | SR-HSE | 0.588 |
| SR-MMP | 0.583 | SR-p53 | 0.945 |