Compound information
- Natural Products
- ZC3003721
- Molecular Formula
- C19H20ClF2N3O2
- Molecular Weight
- 395.121211 g/mol
- Structure
-
- IUPAC Name
- N-[3-chloro-4-(difluoromethoxy)phenyl]-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C19H20ClF2N3O2/c20-16-11-15(3-4-17(16)27-18(21)22)24-19(26)25-8-5-13(6-9-25)10-14-2-1-7-23-12-14/h1-4,7,11-13,18H,5-6,8-10H2,(H,24,26)
- InChI Key
- KYGCDQXQIOTHRO-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(OC(F)F)c(Cl)c1)N1CCC(Cc2cccnc2)CC1
- Source
- ZINC000095458182
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 4.354 |
| LogS | -3.845 | LogD | 3.879 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.151 | Pgp substrate | 0.182 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.985 | Caco-2 | -4.914 |
| MDCK | -4.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.094 | PPB | 96.472 |
| VD | 0.815 | Fu | 1.955 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.969 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.729 | CYP2B6 substrate | 0.697 |
| CYP2C19 inhibitor | 0.941 | CYP2C19 substrate | 0.891 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.94 |
| CYP2C9 substrate | 0.858 | CYP2D6 inhibitor | 0.64 |
| CYP2D6 substrate | 0.97 | CYP2E1 substrate | 0.84 |
| CYP3A4 inhibitor | 0.696 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.283 | CL | 8.626 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.897 | Hepatotoxicity | 0.981 |
| Mutagenicity | 0.039 | Rat Oral Acute Toxicity | 0.038 |
| FDAMDD | 0.499 | Skin Sensitization | 0.98 |
| Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.71 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.621 | IGC50 | 4.249 |
| LC50FM | 1.943 | LC50DM | 5.842 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.411 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.789 | NR-Aromatase | 0.984 |
| NR-ER | 0.379 | NR-ER-LBD | 0.405 |
| NR-PPAR-gamma | 0.367 | SR-ARE | 0.798 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.47 |
| SR-MMP | 0.942 | SR-p53 | 0.636 |
Similar covalent drugs
No similar covalent drugs found for this compound.