Compound information
- Natural Products
- ZC589783
- Molecular Formula
- C18H22FN3O3
- Molecular Weight
- 347.164519784 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxo-propyl]prop-2-enamide
- InChI
- InChI=1S/C18H22FN3O3/c1-2-16(23)20-9-8-17(24)21-10-5-11-22(13-12-21)18(25)14-6-3-4-7-15(14)19/h2-4,6-7H,1,5,8-13H2,(H,20,23)
- InChI Key
- OARQZBMDOXIDGW-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCCC(=O)N1CCCN(C(=O)c2ccccc2F)CC1
- Source
- ZINC000366573118
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 0.183 |
| LogS | -1.865 | LogD | 0.688 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.996 |
| HIA | 0.963 | F20 % | 0.794 |
| F30 % | 0.009 | Caco-2 | -5.347 |
| MDCK | -4.717 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.141 | PPB | 74.314 |
| VD | 0.992 | Fu | 0.727 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.523 |
| CYP2A6 substrate | 0.458 | CYP2B6 substrate | 0.638 |
| CYP2C19 inhibitor | 0.332 | CYP2C19 substrate | 0.643 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.077 |
| CYP2C9 substrate | 0.491 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.715 | CYP2E1 substrate | 0.185 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.399 | CL | 3.004 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.974 |
| Mutagenicity | 0.833 | Rat Oral Acute Toxicity | 0.7 |
| FDAMDD | 0.592 | Skin Sensitization | 0.712 |
| Carcinogenicity | 0.028 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.819 | Respiratory Toxicity | 0.025 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.102 | IGC50 | 1.97 |
| LC50FM | -8.386 | LC50DM | -1.902 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.02 | NR-Aromatase | 0.021 |
| NR-ER | 0.232 | NR-ER-LBD | 0.307 |
| NR-PPAR-gamma | 0.164 | SR-ARE | 0.492 |
| SR-ATAD5 | 0.363 | SR-HSE | 0.103 |
| SR-MMP | 0.008 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.