Compound information
- Natural Products
- ZC2287539
- Molecular Formula
- C21H26FN3O3
- Molecular Weight
- 387.195819912 g/mol
- Structure
-
- IUPAC Name
- N-[3-fluoro-4-(2-methoxyethoxy)phenyl]-4-(3-pyridylmethyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C21H26FN3O3/c1-27-11-12-28-20-5-4-18(14-19(20)22)24-21(26)25-9-6-16(7-10-25)13-17-3-2-8-23-15-17/h2-5,8,14-16H,6-7,9-13H2,1H3,(H,24,26)
- InChI Key
- LMLCABSTQRRWIB-UHFFFAOYSA-N
- SMILES
- COCCOc1ccc(NC(=O)N2CCC(Cc3cccnc3)CC2)cc1F
- Source
- ZINC000095458197
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.69 Å2 | LogP | 3.292 |
| LogS | -3.681 | LogD | 3.182 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.924 | Pgp substrate | 0.294 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.948 | Caco-2 | -4.86 |
| MDCK | -5.103 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.082 | PPB | 87.401 |
| VD | 0.727 | Fu | 0.976 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.282 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.611 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.813 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.717 | CYP2C9 inhibitor | 0.903 |
| CYP2C9 substrate | 0.103 | CYP2D6 inhibitor | 0.667 |
| CYP2D6 substrate | 0.987 | CYP2E1 substrate | 0.777 |
| CYP3A4 inhibitor | 0.559 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.211 | CL | 10.785 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.853 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.088 |
| FDAMDD | 0.436 | Skin Sensitization | 0.968 |
| Carcinogenicity | 0.58 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.142 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.133 | IGC50 | 3.132 |
| LC50FM | 0.105 | LC50DM | 3.202 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.32 | NR-AR-LBD | 0.173 |
| NR-AhR | 0.78 | NR-Aromatase | 0.856 |
| NR-ER | 0.363 | NR-ER-LBD | 0.342 |
| NR-PPAR-gamma | 0.284 | SR-ARE | 0.818 |
| SR-ATAD5 | 0.583 | SR-HSE | 0.465 |
| SR-MMP | 0.865 | SR-p53 | 0.308 |
Similar covalent drugs
No similar covalent drugs found for this compound.