Compound information
- Natural Products
- ZC282266
- Molecular Formula
- C11H12N2O2
- Molecular Weight
- 204.089877624 g/mol
- Structure
-
- IUPAC Name
- N-(benzylcarbamoyl)prop-2-enamide
- InChI
- InChI=1S/C11H12N2O2/c1-2-10(14)13-11(15)12-8-9-6-4-3-5-7-9/h2-7H,1,8H2,(H2,12,13,14,15)
- InChI Key
- NPIUYHJLQXOYFZ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NC(=O)NCc1ccccc1
- Source
- ZINC000012778437
Warheads
- Acrylamide
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 1.23 |
| LogS | -2.707 | LogD | 1.119 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.402 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.205 | Caco-2 | -4.603 |
| MDCK | -4.911 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.989 | PPB | 89.954 |
| VD | 0.518 | Fu | 0.729 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.639 | CYP1A2 substrate | 0.724 |
| CYP2A6 substrate | 0.578 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.687 | CYP2C19 substrate | 0.678 |
| CYP2C8 substrate | 0.737 | CYP2C9 inhibitor | 0.153 |
| CYP2C9 substrate | 0.248 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.778 | CYP2E1 substrate | 0.732 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.735 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.578 | CL | 0.751 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.369 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.174 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.853 | Respiratory Toxicity | 0.007 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.042 | IGC50 | 2.836 |
| LC50FM | 3.169 | LC50DM | 4.166 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.191 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.004 | NR-Aromatase | 0.028 |
| NR-ER | 0.27 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.348 | SR-ARE | 0.435 |
| SR-ATAD5 | 0.342 | SR-HSE | 0.065 |
| SR-MMP | 0.009 | SR-p53 | 0.017 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.