Compound information
- Natural Products
- ZC1332373
- Molecular Formula
- C13H17NO
- Molecular Weight
- 203.131014164 g/mol
- Structure
-
- IUPAC Name
- N-(2-tert-butylphenyl)prop-2-enamide
- InChI
- InChI=1S/C13H17NO/c1-5-12(15)14-11-9-7-6-8-10(11)13(2,3)4/h5-9H,1H2,2-4H3,(H,14,15)
- InChI Key
- SSAAKRIQJDIIRO-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccccc1C(C)(C)C
- Source
- ZINC000037003846
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | 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 | 3.122 |
| LogS | -3.788 | LogD | 3.254 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.843 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.812 | Caco-2 | -4.602 |
| MDCK | -4.562 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.848 | PPB | 95.221 |
| VD | 1.405 | Fu | 1.037 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.438 |
| CYP2A6 substrate | 0.749 | CYP2B6 substrate | 0.616 |
| CYP2C19 inhibitor | 0.701 | CYP2C19 substrate | 0.676 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.049 |
| CYP2C9 substrate | 0.181 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.343 | CYP2E1 substrate | 0.849 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.484 | CL | 9.228 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.086 |
| FDAMDD | 0.462 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.06 | Eye Corrosion | 0.929 |
| Eye Irritation | 0.941 | Respiratory Toxicity | 0.292 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.946 | IGC50 | 3.689 |
| LC50FM | 5.082 | LC50DM | 5.495 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.172 | NR-Aromatase | 0.065 |
| NR-ER | 0.299 | NR-ER-LBD | 0.507 |
| NR-PPAR-gamma | 0.778 | SR-ARE | 0.685 |
| SR-ATAD5 | 0.475 | SR-HSE | 0.151 |
| SR-MMP | 0.607 | SR-p53 | 0.555 |
Similar covalent drugs
No similar covalent drugs found for this compound.