Compound information
- Natural Products
- ZC768825
- Molecular Formula
- C14H14N2O
- Molecular Weight
- 226.110613068 g/mol
- Structure
-
- IUPAC Name
- N-[2-(4-quinolyl)ethyl]prop-2-enamide
- InChI
- InChI=1S/C14H14N2O/c1-2-14(17)16-10-8-11-7-9-15-13-6-4-3-5-12(11)13/h2-7,9H,1,8,10H2,(H,16,17)
- InChI Key
- GUIGZRIDCVEKPQ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCCc1ccnc2ccccc12
- Source
- ZINC000863971136
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 1.84 |
| LogS | -2.62 | LogD | 1.99 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.986 |
| HIA | 0.964 | F20 % | 0.989 |
| F30 % | 0.406 | Caco-2 | -4.586 |
| MDCK | -4.598 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.966 | PPB | 61.071 |
| VD | 1.213 | Fu | 0.62 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.699 |
| CYP2A6 substrate | 0.776 | CYP2B6 substrate | 0.7 |
| CYP2C19 inhibitor | 0.826 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.608 | CYP2C9 inhibitor | 0.528 |
| CYP2C9 substrate | 0.1 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.903 | CYP2E1 substrate | 0.321 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.422 | CL | 4.872 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.176 | Hepatotoxicity | 0.39 |
| Mutagenicity | 0.169 | Rat Oral Acute Toxicity | 0.409 |
| FDAMDD | 0.416 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.165 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.932 | Respiratory Toxicity | 0.642 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.41 | IGC50 | 3.144 |
| LC50FM | 3.576 | LC50DM | 4.034 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.473 |
| NR-AhR | 0.755 | NR-Aromatase | 0.044 |
| NR-ER | 0.34 | NR-ER-LBD | 0.399 |
| NR-PPAR-gamma | 0.745 | SR-ARE | 0.57 |
| SR-ATAD5 | 0.598 | SR-HSE | 0.431 |
| SR-MMP | 0.062 | SR-p53 | 0.657 |
Similar covalent drugs
No similar covalent drugs found for this compound.