Compound information
- Natural Products
- ZC1114650
- Molecular Formula
- C16H10ClNO3
- Molecular Weight
- 299.03492086 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-(9,10-dioxo-2-anthryl)acetamide
- InChI
- InChI=1S/C16H10ClNO3/c17-8-14(19)18-9-5-6-12-13(7-9)16(21)11-4-2-1-3-10(11)15(12)20/h1-7H,8H2,(H,18,19)
- InChI Key
- PISCNZOQCXLEAX-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
- Source
- ZINC000004610606
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.24 Å2 | LogP | 3.479 |
| LogS | -5.866 | LogD | 2.938 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.616 | Pgp substrate | 0.002 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.42 | Caco-2 | -4.86 |
| MDCK | -4.288 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 94.535 |
| VD | 0.589 | Fu | 1.902 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.574 |
| CYP2A6 substrate | 0.356 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.699 | CYP2C19 substrate | 0.758 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.512 |
| CYP2C9 substrate | 0.96 | CYP2D6 inhibitor | 0.718 |
| CYP2D6 substrate | 0.284 | CYP2E1 substrate | 0.159 |
| CYP3A4 inhibitor | 0.434 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.528 | CL | 1.619 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.272 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.984 | Rat Oral Acute Toxicity | 0.069 |
| FDAMDD | 0.186 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.987 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.877 | Respiratory Toxicity | 0.941 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.337 | IGC50 | 5.13 |
| LC50FM | 5.328 | LC50DM | 3.927 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.716 | NR-AR-LBD | 0.631 |
| NR-AhR | 0.98 | NR-Aromatase | 0.526 |
| NR-ER | 0.893 | NR-ER-LBD | 0.839 |
| NR-PPAR-gamma | 0.971 | SR-ARE | 0.986 |
| SR-ATAD5 | 0.936 | SR-HSE | 0.859 |
| SR-MMP | 0.974 | SR-p53 | 0.953 |
Similar covalent drugs
No similar covalent drugs found for this compound.