Compound information
- Natural Products
- ZC187870
- Molecular Formula
- C10H11NO2
- Molecular Weight
- 177.078978592 g/mol
- Structure
-
- IUPAC Name
- N-[2-(hydroxymethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H11NO2/c1-2-10(13)11-9-6-4-3-5-8(9)7-12/h2-6,12H,1,7H2,(H,11,13)
- InChI Key
- DRSBJVXETKOWBV-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1CO
- Source
- ZINC000037008875
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 49.33 Å2 | LogP | 0.896 |
| LogS | -1.849 | LogD | 1.089 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.062 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.86 | Caco-2 | -4.785 |
| MDCK | -4.737 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.856 | PPB | 45.826 |
| VD | 0.559 | Fu | 0.379 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.418 | CYP1A2 substrate | 0.577 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.539 |
| CYP2C19 inhibitor | 0.045 | CYP2C19 substrate | 0.655 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.005 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.361 | CYP2E1 substrate | 0.7 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.679 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.63 | CL | 8.464 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.766 |
| Mutagenicity | 0.224 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.154 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.822 |
| Eye Irritation | 0.961 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.341 | IGC50 | 2.517 |
| LC50FM | 3.358 | LC50DM | 3.465 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.67 | NR-Aromatase | 0.086 |
| NR-ER | 0.326 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.68 | SR-ARE | 0.899 |
| SR-ATAD5 | 0.537 | SR-HSE | 0.156 |
| SR-MMP | 0.019 | SR-p53 | 0.491 |
Similar covalent drugs
No similar covalent drugs found for this compound.