Compound information
- Natural Products
- NACP68765
- Molecular Formula
- C10H6ClNO2
- Molecular Weight
- 207.008706112 g/mol
- Structure
-
- IUPAC Name
- 1-(2-chlorophenyl)pyrrole-2,5-dione
- InChI
- InChI=1S/C10H6ClNO2/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(12)14/h1-6H
- InChI Key
- KPQOXMCRYWDRSB-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=O)N1C=2C=CC=CC2Cl
- CAS
- SuperClass
- Organoheterocyclic compounds
- Class
- Pyrrolines
- SubClass
- Phenylpyrrolines
- Source
- CNP0453681
Warheads
- Acrylamide
-
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 1.324 |
| LogS | -2.933 | LogD | 1.644 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.003 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.87 | Caco-2 | -4.49 |
| MDCK | -4.494 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 82.717 |
| VD | 0.6 | Fu | 1.089 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.946 | CYP1A2 substrate | 0.577 |
| CYP2A6 substrate | 0.584 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.127 | CYP2C19 substrate | 0.722 |
| CYP2C8 substrate | 0.654 | CYP2C9 inhibitor | 0.217 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.065 |
| CYP2D6 substrate | 0.162 | CYP2E1 substrate | 0.699 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.792 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.658 | CL | 1.927 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.741 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.727 |
| FDAMDD | 0.253 | Skin Sensitization | 0.779 |
| Carcinogenicity | 0.444 | Eye Corrosion | 0.05 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.138 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.653 | IGC50 | 4.087 |
| LC50FM | 4.751 | LC50DM | 4.138 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.363 | NR-AR-LBD | 0.355 |
| NR-AhR | 0.112 | NR-Aromatase | 0.44 |
| NR-ER | 0.25 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.705 | SR-ARE | 0.927 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.853 |
| SR-MMP | 0.855 | SR-p53 | 0.828 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.