Compound information
- Natural Products
- ZC178540
- Molecular Formula
- C10H11NO
- Molecular Weight
- 161.084063972 g/mol
- Structure
-
- IUPAC Name
- N-benzylprop-2-enamide
- InChI
- InChI=1S/C10H11NO/c1-2-10(12)11-8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H,11,12)
- InChI Key
- OHLHOLGYGRKZMU-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccccc1
- Source
- ZINC000002146763
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 1.46 |
| LogS | -2.516 | LogD | 1.554 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.727 |
| HIA | 0.964 | F20 % | 0.982 |
| F30 % | 0.085 | Caco-2 | -4.483 |
| MDCK | -4.543 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.969 | PPB | 79.046 |
| VD | 0.623 | Fu | 0.529 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.642 | CYP1A2 substrate | 0.686 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.624 |
| CYP2C19 inhibitor | 0.499 | CYP2C19 substrate | 0.616 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.594 | CYP2E1 substrate | 0.774 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.205 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.644 | CL | 6.938 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.688 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.247 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.057 | Eye Corrosion | 0.522 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.075 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.297 | IGC50 | 3.164 |
| LC50FM | 3.432 | LC50DM | 4.211 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.072 | NR-AR-LBD | 0.208 |
| NR-AhR | 0.004 | NR-Aromatase | 0.048 |
| NR-ER | 0.228 | NR-ER-LBD | 0.293 |
| NR-PPAR-gamma | 0.405 | SR-ARE | 0.687 |
| SR-ATAD5 | 0.45 | SR-HSE | 0.145 |
| SR-MMP | 0.016 | SR-p53 | 0.018 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.