Compound information
- Natural Products
- ZC2439712
- Molecular Formula
- C18H20ClN3O2
- Molecular Weight
- 345.12440456 g/mol
- Structure
-
- IUPAC Name
- 4-[(5-chloro-2-pyridyl)oxy]-N-(m-tolyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C18H20ClN3O2/c1-13-3-2-4-15(11-13)21-18(23)22-9-7-16(8-10-22)24-17-6-5-14(19)12-20-17/h2-6,11-12,16H,7-10H2,1H3,(H,21,23)
- InChI Key
- MKJPDXSAGSRBEZ-UHFFFAOYSA-N
- SMILES
- Cc1cccc(NC(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)c1
- Source
- ZINC000096024945
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 4.118 |
| LogS | -4.941 | LogD | 4.071 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.574 | Pgp substrate | 0.192 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.344 | Caco-2 | -4.726 |
| MDCK | -4.93 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.172 | PPB | 96.937 |
| VD | 0.866 | Fu | 2.069 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.753 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.657 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.919 | CYP2C19 substrate | 0.907 |
| CYP2C8 substrate | 0.824 | CYP2C9 inhibitor | 0.474 |
| CYP2C9 substrate | 0.934 | CYP2D6 inhibitor | 0.361 |
| CYP2D6 substrate | 0.989 | CYP2E1 substrate | 0.756 |
| CYP3A4 inhibitor | 0.599 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.356 | CL | 6.13 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.864 | Hepatotoxicity | 0.948 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.456 | Skin Sensitization | 0.938 |
| Carcinogenicity | 0.194 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.04 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.669 | IGC50 | 3.539 |
| LC50FM | 2.454 | LC50DM | 3.598 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.17 |
| NR-AhR | 0.811 | NR-Aromatase | 0.463 |
| NR-ER | 0.422 | NR-ER-LBD | 0.337 |
| NR-PPAR-gamma | 0.392 | SR-ARE | 0.847 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.344 |
| SR-MMP | 0.857 | SR-p53 | 0.447 |
Similar covalent drugs
No similar covalent drugs found for this compound.