Compound information
- Natural Products
- ZC2920472
- Molecular Formula
- C26H25N3O3
- Molecular Weight
- 427.18959166 g/mol
- Structure
-
- IUPAC Name
- 2-(4-phenoxyphenyl)-6-(1-prop-2-enoyl-4-piperidyl)pyridine-3-carboxamide
- InChI
- InChI=1S/C26H25N3O3/c1-2-24(30)29-16-14-18(15-17-29)23-13-12-22(26(27)31)25(28-23)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-13,18H,1,14-17H2,(H2,27,31)
- InChI Key
- MZPVEMOYADUARK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1
- Source
- ZINC000230840051
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 32 | Ring Count | 4 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 85.52 Å2 | LogP | 3.686 |
| LogS | -4.911 | LogD | 3.296 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.393 | Pgp substrate | 0.086 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.747 | Caco-2 | -4.809 |
| MDCK | -5.127 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.035 | PPB | 98.318 |
| VD | 1.401 | Fu | 1.723 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.016 | CYP1A2 substrate | 0.619 |
| CYP2A6 substrate | 0.247 | CYP2B6 substrate | 0.654 |
| CYP2C19 inhibitor | 0.854 | CYP2C19 substrate | 0.581 |
| CYP2C8 substrate | 0.565 | CYP2C9 inhibitor | 0.928 |
| CYP2C9 substrate | 0.312 | CYP2D6 inhibitor | 0.028 |
| CYP2D6 substrate | 0.901 | CYP2E1 substrate | 0.303 |
| CYP3A4 inhibitor | 0.131 | CYP3A4 substrate | 0.912 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.042 | CL | 3.887 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.991 | Hepatotoxicity | 0.686 |
| Mutagenicity | 0.035 | Rat Oral Acute Toxicity | 0.249 |
| FDAMDD | 0.662 | Skin Sensitization | 0.147 |
| Carcinogenicity | 0.52 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.118 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.182 | IGC50 | 4.303 |
| LC50FM | -3.169 | LC50DM | -1.61 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.6 | NR-AR-LBD | 0.713 |
| NR-AhR | 0.326 | NR-Aromatase | 0.398 |
| NR-ER | 0.833 | NR-ER-LBD | 0.787 |
| NR-PPAR-gamma | 0.961 | SR-ARE | 0.914 |
| SR-ATAD5 | 0.887 | SR-HSE | 0.75 |
| SR-MMP | 0.454 | SR-p53 | 0.847 |