Compound information
- Natural Products
- ZC732276
- Molecular Formula
- C11H13NO
- Molecular Weight
- 175.099714036 g/mol
- Structure
-
- IUPAC Name
- N-(2,3-dimethylphenyl)prop-2-enamide
- InChI
- InChI=1S/C11H13NO/c1-4-11(13)12-10-7-5-6-8(2)9(10)3/h4-7H,1H2,2-3H3,(H,12,13)
- InChI Key
- HXPKTYURZXJTAI-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(C)c1C
- Source
- ZINC000036334107
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 2.422 |
| LogS | -3.057 | LogD | 2.641 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.41 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.843 | Caco-2 | -4.686 |
| MDCK | -4.512 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 94.292 |
| VD | 0.635 | Fu | 1.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.767 |
| CYP2A6 substrate | 0.806 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.466 | CYP2C19 substrate | 0.736 |
| CYP2C8 substrate | 0.766 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.361 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.741 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.689 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.511 | CL | 10.512 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.603 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.182 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.089 | Eye Corrosion | 0.636 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.043 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.964 | IGC50 | 3.017 |
| LC50FM | 4.476 | LC50DM | 4.352 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.099 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.639 | NR-Aromatase | 0.074 |
| NR-ER | 0.315 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.678 | SR-ARE | 0.622 |
| SR-ATAD5 | 0.494 | SR-HSE | 0.136 |
| SR-MMP | 0.044 | SR-p53 | 0.395 |
Similar covalent drugs
No similar covalent drugs found for this compound.