Compound information
- Natural Products
- ZC1072203
- Molecular Formula
- C11H12ClNO2
- Molecular Weight
- 225.055656304 g/mol
- Structure
-
- IUPAC Name
- N-[4-chloro-3-(methoxymethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C11H12ClNO2/c1-3-11(14)13-9-4-5-10(12)8(6-9)7-15-2/h3-6H,1,7H2,2H3,(H,13,14)
- InChI Key
- QPKZNOPOOBHSLN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Cl)c(COC)c1
- Source
- ZINC001875368427
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| 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 | 2.492 |
| LogS | -3.115 | LogD | 2.69 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.105 | Pgp substrate | 0.266 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.937 | Caco-2 | -4.767 |
| MDCK | -4.628 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.945 | PPB | 89.167 |
| VD | 0.922 | Fu | 0.945 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.822 |
| CYP2A6 substrate | 0.863 | CYP2B6 substrate | 0.717 |
| CYP2C19 inhibitor | 0.783 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.833 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.856 | CYP2D6 inhibitor | 0.249 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.94 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.216 | CL | 10.749 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.253 | Rat Oral Acute Toxicity | 0.03 |
| FDAMDD | 0.297 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.335 | Eye Corrosion | 0.068 |
| Eye Irritation | 0.857 | Respiratory Toxicity | 0.071 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.908 | IGC50 | 3.274 |
| LC50FM | 4.645 | LC50DM | 4.251 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.801 | NR-Aromatase | 0.111 |
| NR-ER | 0.46 | NR-ER-LBD | 0.457 |
| NR-PPAR-gamma | 0.768 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.679 | SR-HSE | 0.451 |
| SR-MMP | 0.584 | SR-p53 | 0.824 |
Similar covalent drugs
No similar covalent drugs found for this compound.