Compound information
- Natural Products
- ZC2770722
- Molecular Formula
- C13H9Cl2NO2
- Molecular Weight
- 281.001033888 g/mol
- Structure
-
- IUPAC Name
- (4-chlorophenyl) N-(4-chlorophenyl)carbamate
- InChI
- InChI=1S/C13H9Cl2NO2/c14-9-1-5-11(6-2-9)16-13(17)18-12-7-3-10(15)4-8-12/h1-8H,(H,16,17)
- InChI Key
- SUFROJFGWBQAGD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
- Source
- ZINC000000396637
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.464 |
| LogS | -5.053 | LogD | 3.421 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.395 | Pgp substrate | 0.038 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.894 | Caco-2 | -4.494 |
| MDCK | -4.598 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.526 | PPB | 100.288 |
| VD | 0.429 | Fu | 2.052 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.819 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.644 |
| CYP2C19 inhibitor | 0.926 | CYP2C19 substrate | 0.931 |
| CYP2C8 substrate | 0.937 | CYP2C9 inhibitor | 0.526 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.897 |
| CYP2D6 substrate | 0.945 | CYP2E1 substrate | 0.887 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.962 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.441 | CL | 8.094 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.603 | Hepatotoxicity | 0.937 |
| Mutagenicity | 0.113 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.489 | Skin Sensitization | 0.791 |
| Carcinogenicity | 0.801 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.39 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.568 | IGC50 | 4.631 |
| LC50FM | 5.394 | LC50DM | 6.852 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.873 | NR-Aromatase | 0.445 |
| NR-ER | 0.844 | NR-ER-LBD | 0.544 |
| NR-PPAR-gamma | 0.799 | SR-ARE | 0.73 |
| SR-ATAD5 | 0.649 | SR-HSE | 0.474 |
| SR-MMP | 0.969 | SR-p53 | 0.841 |
Similar covalent drugs
No similar covalent drugs found for this compound.