Compound information
- Natural Products
- ZC766396
- Molecular Formula
- C13H12N2O
- Molecular Weight
- 212.094963004 g/mol
- Structure
-
- IUPAC Name
- N-(7-quinolylmethyl)prop-2-enamide
- InChI
- InChI=1S/C13H12N2O/c1-2-13(16)15-9-10-5-6-11-4-3-7-14-12(11)8-10/h2-8H,1,9H2,(H,15,16)
- InChI Key
- QYXUWMUVYWFANQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCc1ccc2cccnc2c1
- Source
- ZINC001336676791
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 1.605 |
| LogS | -3.154 | LogD | 1.663 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.028 | Pgp substrate | 0.453 |
| HIA | 0.964 | F20 % | 0.979 |
| F30 % | 0.115 | Caco-2 | -4.518 |
| MDCK | -4.587 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 75.09 |
| VD | 0.748 | Fu | 0.445 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.806 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.743 |
| CYP2C19 inhibitor | 0.593 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.12 |
| CYP2C9 substrate | 0.716 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.914 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.485 | CL | 5.866 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.593 |
| Mutagenicity | 0.109 | Rat Oral Acute Toxicity | 0.083 |
| FDAMDD | 0.403 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.349 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.257 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.68 | IGC50 | 3.209 |
| LC50FM | 3.616 | LC50DM | 4.554 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.095 | NR-AR-LBD | 0.39 |
| NR-AhR | 0.114 | NR-Aromatase | 0.039 |
| NR-ER | 0.292 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.765 | SR-ARE | 0.67 |
| SR-ATAD5 | 0.629 | SR-HSE | 0.345 |
| SR-MMP | 0.053 | SR-p53 | 0.606 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.