Compound information
- Natural Products
- ZC1677249
- Molecular Formula
- C17H17N3O
- Molecular Weight
- 279.137162164 g/mol
- Structure
-
- IUPAC Name
- 4-phenyl-N-(3-pyridyl)-3,6-dihydro-2H-pyridine-1-carboxamide
- InChI
- InChI=1S/C17H17N3O/c21-17(19-16-7-4-10-18-13-16)20-11-8-15(9-12-20)14-5-2-1-3-6-14/h1-8,10,13H,9,11-12H2,(H,19,21)
- InChI Key
- PQYDALNRYUFQPV-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CC=C(c2ccccc2)CC1
- Source
- ZINC000009322687
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 2.958 |
| LogS | -3.186 | LogD | 2.677 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.112 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.913 | Caco-2 | -4.65 |
| MDCK | -4.567 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.889 | PPB | 89.552 |
| VD | 0.614 | Fu | 1.06 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.646 | CYP2B6 substrate | 0.716 |
| CYP2C19 inhibitor | 0.719 | CYP2C19 substrate | 0.643 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.82 |
| CYP2C9 substrate | 0.099 | CYP2D6 inhibitor | 0.285 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.815 |
| CYP3A4 inhibitor | 0.575 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.874 | CL | 10.766 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.693 | Hepatotoxicity | 0.669 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.384 |
| FDAMDD | 0.535 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.204 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.651 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.469 | IGC50 | 3.227 |
| LC50FM | 1.65 | LC50DM | -1.986 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.2 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.866 | NR-Aromatase | 0.052 |
| NR-ER | 0.76 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.368 | SR-ARE | 0.694 |
| SR-ATAD5 | 0.631 | SR-HSE | 0.24 |
| SR-MMP | 0.162 | SR-p53 | 0.118 |
Similar covalent drugs
No similar covalent drugs found for this compound.