Compound information
- Natural Products
- ZC731676
- Molecular Formula
- C10H11NO
- Molecular Weight
- 161.084063972 g/mol
- Structure
-
- IUPAC Name
- N-(o-tolyl)prop-2-enamide
- InChI
- InChI=1S/C10H11NO/c1-3-10(12)11-9-7-5-4-6-8(9)2/h3-7H,1H2,2H3,(H,11,12)
- InChI Key
- RULNGIPWAOXQFQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1C
- Source
- ZINC000005756261
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 1.862 |
| LogS | -2.496 | LogD | 1.917 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.273 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.824 | Caco-2 | -4.457 |
| MDCK | -4.555 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.995 | PPB | 80.971 |
| VD | 0.536 | Fu | 1.081 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.909 | CYP1A2 substrate | 0.657 |
| CYP2A6 substrate | 0.792 | CYP2B6 substrate | 0.551 |
| CYP2C19 inhibitor | 0.193 | CYP2C19 substrate | 0.674 |
| CYP2C8 substrate | 0.694 | CYP2C9 inhibitor | 0.008 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.488 | CYP2E1 substrate | 0.959 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.609 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.551 | CL | 9.45 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.776 |
| Mutagenicity | 0.051 | Rat Oral Acute Toxicity | 0.096 |
| FDAMDD | 0.143 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.104 | Eye Corrosion | 0.808 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.053 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.639 | IGC50 | 2.929 |
| LC50FM | 4.051 | LC50DM | 3.845 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.085 | NR-AR-LBD | 0.199 |
| NR-AhR | 0.067 | NR-Aromatase | 0.065 |
| NR-ER | 0.344 | NR-ER-LBD | 0.38 |
| NR-PPAR-gamma | 0.679 | SR-ARE | 0.752 |
| SR-ATAD5 | 0.518 | SR-HSE | 0.148 |
| SR-MMP | 0.046 | SR-p53 | 0.405 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.