Compound information
- Natural Products
- ZC256901
- Molecular Formula
- C10H10ClNO3
- Molecular Weight
- 227.03492086 g/mol
- Structure
-
- IUPAC Name
- [3-[(2-chloroacetyl)amino]phenyl] acetate
- InChI
- InChI=1S/C10H10ClNO3/c1-7(13)15-9-4-2-3-8(5-9)12-10(14)6-11/h2-5H,6H2,1H3,(H,12,14)
- InChI Key
- MPNPBTPAHBPBOE-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1cccc(NC(=O)CCl)c1
- Source
- ZINC000012364657
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 55.4 Å2 | LogP | 1.348 |
| LogS | -2.497 | LogD | 1.628 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.07 | Pgp substrate | 0.005 |
| HIA | 0.963 | F20 % | 0.978 |
| F30 % | 0.821 | Caco-2 | -4.8 |
| MDCK | -5.504 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 77.701 |
| VD | 0.981 | Fu | 0.28 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.654 |
| CYP2A6 substrate | 0.727 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.733 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.748 | CYP2C9 inhibitor | 0.204 |
| CYP2C9 substrate | 0.223 | CYP2D6 inhibitor | 0.415 |
| CYP2D6 substrate | 0.426 | CYP2E1 substrate | 0.607 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.295 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.858 | CL | 9.474 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.651 |
| Mutagenicity | 0.479 | Rat Oral Acute Toxicity | 0.441 |
| FDAMDD | 0.249 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.966 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.532 | IGC50 | 3.533 |
| LC50FM | 4.171 | LC50DM | 4.762 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.417 | NR-AR-LBD | 0.43 |
| NR-AhR | 0.599 | NR-Aromatase | 0.048 |
| NR-ER | 0.573 | NR-ER-LBD | 0.565 |
| NR-PPAR-gamma | 0.916 | SR-ARE | 0.974 |
| SR-ATAD5 | 0.857 | SR-HSE | 0.843 |
| SR-MMP | 0.267 | SR-p53 | 0.926 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.