Compound information
- Natural Products
- ZC2539575
- Molecular Formula
- C14H11BrClNO2
- Molecular Weight
- 338.966168372 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-bromophenoxy)phenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C14H11BrClNO2/c15-10-1-5-12(6-2-10)19-13-7-3-11(4-8-13)17-14(18)9-16/h1-8H,9H2,(H,17,18)
- InChI Key
- MPWWBEFBRKTSIC-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1ccc(Oc2ccc(Br)cc2)cc1
- Source
- ZINC000009256664
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.06 |
| LogS | -5.572 | LogD | 3.498 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.648 | Pgp substrate | 0.005 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.965 | Caco-2 | -4.892 |
| MDCK | -5.001 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.916 | PPB | 98.306 |
| VD | 0.789 | Fu | 2.12 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.86 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.751 | CYP2B6 substrate | 0.553 |
| CYP2C19 inhibitor | 0.932 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.905 | CYP2C9 inhibitor | 0.879 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.463 |
| CYP2D6 substrate | 0.892 | CYP2E1 substrate | 0.688 |
| CYP3A4 inhibitor | 0.15 | CYP3A4 substrate | 0.93 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.456 | CL | 9.237 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.954 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.297 | Rat Oral Acute Toxicity | 0.09 |
| FDAMDD | 0.751 | Skin Sensitization | 0.899 |
| Carcinogenicity | 0.485 | Eye Corrosion | 0.894 |
| Eye Irritation | 0.634 | Respiratory Toxicity | 0.95 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.66 | IGC50 | 5.064 |
| LC50FM | 5.469 | LC50DM | 6.264 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.347 | NR-AR-LBD | 0.415 |
| NR-AhR | 0.891 | NR-Aromatase | 0.818 |
| NR-ER | 0.857 | NR-ER-LBD | 0.732 |
| NR-PPAR-gamma | 0.957 | SR-ARE | 0.981 |
| SR-ATAD5 | 0.899 | SR-HSE | 0.929 |
| SR-MMP | 0.951 | SR-p53 | 0.938 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.