Compound information
- Natural Products
- ZC1553962
- Molecular Formula
- C19H24FN3O5
- Molecular Weight
- 393.169999088 g/mol
- Structure
-
- IUPAC Name
- tert-butyl (2R)-2-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]morpholine-4-carboxylate
- InChI
- InChI=1S/C19H24FN3O5/c1-5-16(24)22-14-10-12(6-7-13(14)20)21-17(25)15-11-23(8-9-27-15)18(26)28-19(2,3)4/h5-7,10,15H,1,8-9,11H2,2-4H3,(H,21,25)(H,22,24)/t15-/m1/s1
- InChI Key
- HKRXCUZDJJEGQW-OAHLLOKOSA-N
- SMILES
- C=CC(=O)Nc1cc(NC(=O)[C@H]2CN(C(=O)OC(C)(C)C)CCO2)ccc1F
- Source
- ZINC000268858730
Warheads
- Acrylamide
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 96.97 Å2 | LogP | 2.675 |
| LogS | -4.336 | LogD | 2.889 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.745 | Pgp substrate | 0.022 |
| HIA | 0.96 | F20 % | 0.966 |
| F30 % | 0.568 | Caco-2 | -4.834 |
| MDCK | -4.915 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.898 | PPB | 53.735 |
| VD | 1.102 | Fu | 0.889 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.124 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.591 |
| CYP2C19 inhibitor | 0.517 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.219 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.834 | CYP2E1 substrate | 0.943 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.522 | CL | 7.354 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.828 | Rat Oral Acute Toxicity | 0.128 |
| FDAMDD | 0.413 | Skin Sensitization | 0.904 |
| Carcinogenicity | 0.52 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.522 | Respiratory Toxicity | 0.016 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.45 | IGC50 | 2.451 |
| LC50FM | 3.367 | LC50DM | 4.705 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.39 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.464 | NR-Aromatase | 0.048 |
| NR-ER | 0.417 | NR-ER-LBD | 0.485 |
| NR-PPAR-gamma | 0.635 | SR-ARE | 0.803 |
| SR-ATAD5 | 0.577 | SR-HSE | 0.226 |
| SR-MMP | 0.119 | SR-p53 | 0.809 |
Similar covalent drugs
No similar covalent drugs found for this compound.