Compound information
- Natural Products
- ZC733963
- Molecular Formula
- C11H13NO
- Molecular Weight
- 175.099714036 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-dimethylphenyl)prop-2-enamide
- InChI
- InChI=1S/C11H13NO/c1-4-11(13)12-10-6-8(2)5-9(3)7-10/h4-7H,1H2,2-3H3,(H,12,13)
- InChI Key
- STSOUDHGAHKGPV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(C)cc(C)c1
- Source
- ZINC000005697677
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 | 3.083 |
| LogS | -3.223 | LogD | 3.139 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.765 | Pgp substrate | 0.286 |
| HIA | 0.97 | F20 % | 0.923 |
| F30 % | 0.396 | Caco-2 | -4.46 |
| MDCK | -4.667 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 94.682 |
| VD | 0.998 | Fu | 1.223 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.472 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.803 | CYP2B6 substrate | 0.595 |
| CYP2C19 inhibitor | 0.89 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.721 | CYP2C9 inhibitor | 0.599 |
| CYP2C9 substrate | 0.814 | CYP2D6 inhibitor | 0.03 |
| CYP2D6 substrate | 0.674 | CYP2E1 substrate | 0.614 |
| CYP3A4 inhibitor | 0.321 | CYP3A4 substrate | 0.612 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.594 | CL | 9.642 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.088 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.045 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.525 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.015 | Eye Corrosion | 0.97 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.054 | IGC50 | 3.135 |
| LC50FM | 4.553 | LC50DM | 4.756 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.097 | NR-AR-LBD | 0.217 |
| NR-AhR | 0.17 | NR-Aromatase | 0.057 |
| NR-ER | 0.292 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.703 | SR-ARE | 0.713 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.139 |
| SR-MMP | 0.106 | SR-p53 | 0.314 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.