Compound information
- Natural Products
- ZC761071
- Molecular Formula
- C13H10ClNO2
- Molecular Weight
- 247.04000624 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-3-(cyclopropylamino)naphthalene-1,4-dione
- InChI
- InChI=1S/C13H10ClNO2/c14-10-11(15-7-5-6-7)13(17)9-4-2-1-3-8(9)12(10)16/h1-4,7,15H,5-6H2
- InChI Key
- OFILXJSKEWNQAA-UHFFFAOYSA-N
- SMILES
- O=C1C(Cl)=C(NC2CC2)C(=O)c2ccccc21
- Source
- ZINC000100198845
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.17 Å2 | LogP | 3.218 |
| LogS | -4.672 | LogD | 2.672 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.162 | Pgp substrate | 0.03 |
| HIA | 0.967 | F20 % | 0.973 |
| F30 % | 0.387 | Caco-2 | -4.677 |
| MDCK | -4.484 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.933 | PPB | 77.022 |
| VD | 1.319 | Fu | 1.201 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.371 |
| CYP2A6 substrate | 0.289 | CYP2B6 substrate | 0.629 |
| CYP2C19 inhibitor | 0.814 | CYP2C19 substrate | 0.514 |
| CYP2C8 substrate | 0.488 | CYP2C9 inhibitor | 0.835 |
| CYP2C9 substrate | 0.345 | CYP2D6 inhibitor | 0.992 |
| CYP2D6 substrate | 0.195 | CYP2E1 substrate | 0.278 |
| CYP3A4 inhibitor | 0.877 | CYP3A4 substrate | 0.632 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.325 | CL | 1.964 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.531 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.993 | Rat Oral Acute Toxicity | 0.312 |
| FDAMDD | 0.381 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.99 | Eye Corrosion | 0.873 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.945 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.748 | IGC50 | 4.557 |
| LC50FM | 4.907 | LC50DM | 4.526 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.265 | NR-AR-LBD | 0.65 |
| NR-AhR | 0.963 | NR-Aromatase | 0.781 |
| NR-ER | 0.616 | NR-ER-LBD | 0.661 |
| NR-PPAR-gamma | 0.892 | SR-ARE | 0.948 |
| SR-ATAD5 | 0.828 | SR-HSE | 0.905 |
| SR-MMP | 0.974 | SR-p53 | 0.95 |
Similar covalent drugs
No similar covalent drugs found for this compound.