Compound information
- Natural Products
- ZC1854307
- Molecular Formula
- C19H22FN3O4
- Molecular Weight
- 375.159434404 g/mol
- Structure
-
- IUPAC Name
- tert-butyl 3-[[4-fluoro-3-(prop-2-enoylamino)phenyl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
- InChI
- InChI=1S/C19H22FN3O4/c1-5-16(24)22-15-10-13(6-7-14(15)20)21-17(25)12-8-9-23(11-12)18(26)27-19(2,3)4/h5-8,10H,1,9,11H2,2-4H3,(H,21,25)(H,22,24)
- InChI Key
- JAZVJFFTLDDCAX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(NC(=O)C2=CCN(C(=O)OC(C)(C)C)C2)ccc1F
- Source
- ZINC001875367738
Warheads
- Acrylamide
-
- Acrylamide
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | 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 | 2.924 |
| LogS | -4.695 | LogD | 3.132 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.932 |
| HIA | 0.943 | F20 % | 0.013 |
| F30 % | 0.029 | Caco-2 | -4.964 |
| MDCK | -4.668 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 93.665 |
| VD | 1.311 | Fu | 1.104 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.834 | CYP1A2 substrate | 0.545 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.648 |
| CYP2C19 inhibitor | 0.741 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.77 | CYP2C9 inhibitor | 0.163 |
| CYP2C9 substrate | 0.996 | CYP2D6 inhibitor | 0.052 |
| CYP2D6 substrate | 0.877 | CYP2E1 substrate | 0.757 |
| CYP3A4 inhibitor | 0.051 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.706 | CL | 7.873 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.036 | Rat Oral Acute Toxicity | 0.143 |
| FDAMDD | 0.51 | Skin Sensitization | 0.945 |
| Carcinogenicity | 0.191 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.01 | Respiratory Toxicity | 0.082 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.029 | IGC50 | 2.565 |
| LC50FM | 5.358 | LC50DM | 5.204 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.361 | NR-AR-LBD | 0.39 |
| NR-AhR | 0.856 | NR-Aromatase | 0.079 |
| NR-ER | 0.574 | NR-ER-LBD | 0.606 |
| NR-PPAR-gamma | 0.834 | SR-ARE | 0.916 |
| SR-ATAD5 | 0.651 | SR-HSE | 0.802 |
| SR-MMP | 0.834 | SR-p53 | 0.894 |
Similar covalent drugs
No similar covalent drugs found for this compound.