Compound information
- Natural Products
- ZC319518
- Molecular Formula
- C13H17ClN2O3
- Molecular Weight
- 284.092770084 g/mol
- Structure
-
- IUPAC Name
- 3-[(2-chloroacetyl)amino]-N-(3-ethoxyphenyl)propanamide
- InChI
- InChI=1S/C13H17ClN2O3/c1-2-19-11-5-3-4-10(8-11)16-12(17)6-7-15-13(18)9-14/h3-5,8H,2,6-7,9H2,1H3,(H,15,18)(H,16,17)
- InChI Key
- AYTBMPKDRVCQOZ-UHFFFAOYSA-N
- SMILES
- CCOc1cccc(NC(=O)CCNC(=O)CCl)c1
- Source
- ZINC000008733195
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 1.261 |
| LogS | -2.78 | LogD | 1.552 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.729 | Pgp substrate | 0.007 |
| HIA | 0.956 | F20 % | 0.986 |
| F30 % | 0.715 | Caco-2 | -5.19 |
| MDCK | -4.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 60.172 |
| VD | 1.147 | Fu | 0.286 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.655 |
| CYP2A6 substrate | 0.61 | CYP2B6 substrate | 0.643 |
| CYP2C19 inhibitor | 0.884 | CYP2C19 substrate | 0.721 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.082 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.393 |
| CYP2D6 substrate | 0.376 | CYP2E1 substrate | 0.392 |
| CYP3A4 inhibitor | 0.687 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.751 | CL | 10.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.093 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.765 | Rat Oral Acute Toxicity | 0.12 |
| FDAMDD | 0.332 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.042 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.324 | Respiratory Toxicity | 0.455 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.314 | IGC50 | 2.521 |
| LC50FM | 3.495 | LC50DM | 4.356 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.279 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.569 | NR-Aromatase | 0.045 |
| NR-ER | 0.521 | NR-ER-LBD | 0.448 |
| NR-PPAR-gamma | 0.836 | SR-ARE | 0.963 |
| SR-ATAD5 | 0.865 | SR-HSE | 0.762 |
| SR-MMP | 0.021 | SR-p53 | 0.858 |
Similar covalent drugs
No similar covalent drugs found for this compound.