Compound information
- Natural Products
- ZC1086630
- Molecular Formula
- C14H19NO
- Molecular Weight
- 217.146664228 g/mol
- Structure
-
- IUPAC Name
- N-[(4-tert-butylphenyl)methyl]prop-2-enamide
- InChI
- InChI=1S/C14H19NO/c1-5-13(16)15-10-11-6-8-12(9-7-11)14(2,3)4/h5-9H,1,10H2,2-4H3,(H,15,16)
- InChI Key
- BGIXHMJKKCWZNK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc(C(C)(C)C)cc1
- Source
- ZINC000053313002
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.283 |
| LogS | -3.672 | LogD | 3.241 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.27 | Pgp substrate | 1.0 |
| HIA | 0.964 | F20 % | 0.39 |
| F30 % | 0.02 | Caco-2 | -4.503 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.438 | PPB | 96.283 |
| VD | 1.49 | Fu | 0.679 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.97 | CYP1A2 substrate | 0.479 |
| CYP2A6 substrate | 0.409 | CYP2B6 substrate | 0.556 |
| CYP2C19 inhibitor | 0.845 | CYP2C19 substrate | 0.658 |
| CYP2C8 substrate | 0.622 | CYP2C9 inhibitor | 0.325 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.424 | CYP2E1 substrate | 0.497 |
| CYP3A4 inhibitor | 0.099 | CYP3A4 substrate | 0.966 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.393 | CL | 8.731 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.191 | Hepatotoxicity | 0.873 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.066 |
| FDAMDD | 0.551 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.047 | Eye Corrosion | 0.668 |
| Eye Irritation | 0.947 | Respiratory Toxicity | 0.022 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.471 | IGC50 | 3.881 |
| LC50FM | 4.28 | LC50DM | 4.719 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.077 | NR-AR-LBD | 0.26 |
| NR-AhR | 0.013 | NR-Aromatase | 0.04 |
| NR-ER | 0.232 | NR-ER-LBD | 0.396 |
| NR-PPAR-gamma | 0.665 | SR-ARE | 0.138 |
| SR-ATAD5 | 0.403 | SR-HSE | 0.097 |
| SR-MMP | 0.088 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.