Compound information
- Natural Products
- ZC1843183
- Molecular Formula
- C20H24FN3O4
- Molecular Weight
- 389.175084468 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 4-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
- InChI
- InChI=1S/C20H24FN3O4/c1-5-17(25)23-16-12-14(6-7-15(16)21)22-18(26)13-8-10-24(11-9-13)19(27)28-20(2,3)4/h5-8,12H,1,9-11H2,2-4H3,(H,22,26)(H,23,25)
- InChI Key
- MPMBXMDGTJKXCP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(NC(=O)C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1F
- Source
- ZINC001346183660
Warheads
- Acrylamide
-
- Acrylamide
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 87.74 Å2 | LogP | 3.095 |
| LogS | -5.008 | LogD | 3.264 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.227 | Pgp substrate | 0.145 |
| HIA | 0.923 | F20 % | 0.881 |
| F30 % | 0.357 | Caco-2 | -4.891 |
| MDCK | -4.811 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.988 | PPB | 94.556 |
| VD | 1.251 | Fu | 1.183 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.401 | CYP1A2 substrate | 0.534 |
| CYP2A6 substrate | 0.466 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.799 | CYP2C19 substrate | 0.713 |
| CYP2C8 substrate | 0.71 | CYP2C9 inhibitor | 0.199 |
| CYP2C9 substrate | 0.77 | CYP2D6 inhibitor | 0.192 |
| CYP2D6 substrate | 0.747 | CYP2E1 substrate | 0.507 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.665 | CL | 6.173 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.294 | Rat Oral Acute Toxicity | 0.147 |
| FDAMDD | 0.762 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.544 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.099 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.134 | IGC50 | 2.791 |
| LC50FM | 3.63 | LC50DM | 3.34 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.367 | NR-AR-LBD | 0.343 |
| NR-AhR | 0.791 | NR-Aromatase | 0.058 |
| NR-ER | 0.553 | NR-ER-LBD | 0.551 |
| NR-PPAR-gamma | 0.787 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.639 | SR-HSE | 0.711 |
| SR-MMP | 0.531 | SR-p53 | 0.868 |
Similar covalent drugs
No similar covalent drugs found for this compound.