Compound information
- Natural Products
- ZC2825636
- Molecular Formula
- C18H20ClNO2
- Molecular Weight
- 317.11825656 g/mol
- Structure
-
- IUPAC Name
- N-[4-(4-tert-butylphenoxy)phenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C18H20ClNO2/c1-18(2,3)13-4-8-15(9-5-13)22-16-10-6-14(7-11-16)20-17(21)12-19/h4-11H,12H2,1-3H3,(H,20,21)
- InChI Key
- ZUUFFGBKCGADPD-UHFFFAOYSA-N
- SMILES
- CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCl)cc2)cc1
- Source
- ZINC000003151914
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 4.693 |
| LogS | -5.685 | LogD | 3.725 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.878 | Pgp substrate | 0.189 |
| HIA | 0.968 | F20 % | 0.984 |
| F30 % | 0.928 | Caco-2 | -4.908 |
| MDCK | -5.261 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.699 | PPB | 99.328 |
| VD | 2.924 | Fu | 1.829 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.428 | CYP1A2 substrate | 0.621 |
| CYP2A6 substrate | 0.746 | CYP2B6 substrate | 0.59 |
| CYP2C19 inhibitor | 0.943 | CYP2C19 substrate | 0.892 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.938 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.523 |
| CYP2D6 substrate | 0.586 | CYP2E1 substrate | 0.403 |
| CYP3A4 inhibitor | 0.094 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.456 | CL | 9.658 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.951 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.202 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.779 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.094 | Eye Corrosion | 0.775 |
| Eye Irritation | 0.841 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.493 | IGC50 | 4.874 |
| LC50FM | 6.157 | LC50DM | 5.993 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.306 | NR-AR-LBD | 0.361 |
| NR-AhR | 0.603 | NR-Aromatase | 0.891 |
| NR-ER | 0.852 | NR-ER-LBD | 0.799 |
| NR-PPAR-gamma | 0.962 | SR-ARE | 0.979 |
| SR-ATAD5 | 0.755 | SR-HSE | 0.918 |
| SR-MMP | 0.943 | SR-p53 | 0.945 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.