Compound information
- Natural Products
- ZC1073237
- Molecular Formula
- C11H13ClN2O
- Molecular Weight
- 224.071640716 g/mol
- Structure
-
- IUPAC Name
- N-[4-chloro-3-(dimethylamino)phenyl]prop-2-enamide
- InChI
- InChI=1S/C11H13ClN2O/c1-4-11(15)13-8-5-6-9(12)10(7-8)14(2)3/h4-7H,1H2,2-3H3,(H,13,15)
- InChI Key
- HHLKVOFHKWIROZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Cl)c(N(C)C)c1
- Source
- ZINC001120553636
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 32.34 Å2 | LogP | 2.916 |
| LogS | -3.381 | LogD | 2.772 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.186 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.894 | Caco-2 | -4.615 |
| MDCK | -4.921 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 96.305 |
| VD | 0.966 | Fu | 1.035 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.755 |
| CYP2A6 substrate | 0.838 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.698 | CYP2C19 substrate | 0.786 |
| CYP2C8 substrate | 0.812 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.286 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.054 | CYP3A4 substrate | 0.963 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.344 | CL | 9.037 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.814 | Rat Oral Acute Toxicity | 0.063 |
| FDAMDD | 0.496 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.303 | Eye Corrosion | 0.795 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.375 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.03 | IGC50 | 3.078 |
| LC50FM | 4.944 | LC50DM | 4.398 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.37 | NR-AR-LBD | 0.385 |
| NR-AhR | 0.879 | NR-Aromatase | 0.109 |
| NR-ER | 0.628 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.821 | SR-ARE | 0.923 |
| SR-ATAD5 | 0.788 | SR-HSE | 0.353 |
| SR-MMP | 0.803 | SR-p53 | 0.861 |
Similar covalent drugs
No similar covalent drugs found for this compound.