Compound information
- Natural Products
- ZC2107948
- Molecular Formula
- C18H20FN3O
- Molecular Weight
- 313.15904048 g/mol
- Structure
-
- IUPAC Name
- N-(3-fluorophenyl)-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H20FN3O/c19-16-4-1-5-17(12-16)21-18(23)22-9-6-14(7-10-22)11-15-3-2-8-20-13-15/h1-5,8,12-14H,6-7,9-11H2,(H,21,23)
- InChI Key
- LRSSKXIMVATAGA-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccc(F)c1)N1CCC(Cc2cccnc2)CC1
- Source
- ZINC000095457421
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 3.455 |
| LogS | -3.298 | LogD | 3.546 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.701 | Pgp substrate | 0.133 |
| HIA | 0.969 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.791 |
| MDCK | -5.15 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.192 | PPB | 91.029 |
| VD | 0.932 | Fu | 1.217 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.831 | CYP1A2 substrate | 0.781 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.963 | CYP2C19 substrate | 0.905 |
| CYP2C8 substrate | 0.782 | CYP2C9 inhibitor | 0.827 |
| CYP2C9 substrate | 0.193 | CYP2D6 inhibitor | 0.922 |
| CYP2D6 substrate | 0.993 | CYP2E1 substrate | 0.787 |
| CYP3A4 inhibitor | 0.855 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.466 | CL | 10.572 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.887 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.595 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.474 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.029 | IGC50 | 3.235 |
| LC50FM | 2.005 | LC50DM | 4.296 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.651 | NR-Aromatase | 0.88 |
| NR-ER | 0.321 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.367 | SR-ARE | 0.8 |
| SR-ATAD5 | 0.482 | SR-HSE | 0.351 |
| SR-MMP | 0.848 | SR-p53 | 0.062 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.