Compound information
- Natural Products
- ZC1949342
- Molecular Formula
- C18H17ClF2N4O3
- Molecular Weight
- 410.095724524 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-3-pyridyl)-4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine-1-carboxamide
- InChI
- InChI=1S/C18H17ClF2N4O3/c19-13-3-4-22-10-14(13)23-17(26)25-7-5-24(6-8-25)11-12-1-2-15-16(9-12)28-18(20,21)27-15/h1-4,9-10H,5-8,11H2,(H,23,26)
- InChI Key
- YWGYNGCRVZLMCS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
- Source
- ZINC000168658420
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.93 Å2 | LogP | 3.963 |
| LogS | -3.781 | LogD | 3.491 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.149 | Pgp substrate | 0.399 |
| HIA | 0.956 | F20 % | 0.835 |
| F30 % | 0.953 | Caco-2 | -4.73 |
| MDCK | -4.624 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.873 | PPB | 94.049 |
| VD | 2.654 | Fu | 1.387 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.679 | CYP2B6 substrate | 0.805 |
| CYP2C19 inhibitor | 0.525 | CYP2C19 substrate | 0.949 |
| CYP2C8 substrate | 0.868 | CYP2C9 inhibitor | 0.807 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.256 |
| CYP2D6 substrate | 0.995 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.497 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.192 | CL | 10.097 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.991 | Hepatotoxicity | 0.675 |
| Mutagenicity | 0.052 | Rat Oral Acute Toxicity | 0.864 |
| FDAMDD | 0.824 | Skin Sensitization | 0.494 |
| Carcinogenicity | 0.253 | Eye Corrosion | 0.0 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.871 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.215 | IGC50 | 3.354 |
| LC50FM | -2.137 | LC50DM | -2.617 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.532 | NR-AR-LBD | 0.312 |
| NR-AhR | 0.798 | NR-Aromatase | 0.271 |
| NR-ER | 0.415 | NR-ER-LBD | 0.414 |
| NR-PPAR-gamma | 0.165 | SR-ARE | 0.834 |
| SR-ATAD5 | 0.418 | SR-HSE | 0.244 |
| SR-MMP | 0.041 | SR-p53 | 0.592 |
Similar covalent drugs
No similar covalent drugs found for this compound.