Compound information
- Natural Products
- ZC751677
- Molecular Formula
- C11H15N3O
- Molecular Weight
- 205.1215121 g/mol
- Structure
-
- IUPAC Name
- N-(3-pyridyl)piperidine-1-carboxamide
- InChI
- InChI=1S/C11H15N3O/c15-11(14-7-2-1-3-8-14)13-10-5-4-6-12-9-10/h4-6,9H,1-3,7-8H2,(H,13,15)
- InChI Key
- FBBUFCPHBWJFDL-UHFFFAOYSA-N
- SMILES
- O=C(Nc1cccnc1)N1CCCCC1
- Source
- ZINC000000189569
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 45.23 Å2 | LogP | 1.403 |
| LogS | -1.675 | LogD | 1.138 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.049 | Pgp substrate | 0.045 |
| HIA | 0.963 | F20 % | 0.988 |
| F30 % | 0.157 | Caco-2 | -4.621 |
| MDCK | -5.496 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.814 | PPB | 49.053 |
| VD | 0.461 | Fu | 0.135 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.677 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.838 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.191 | CYP2C19 substrate | 0.686 |
| CYP2C8 substrate | 0.581 | CYP2C9 inhibitor | 0.128 |
| CYP2C9 substrate | 0.103 | CYP2D6 inhibitor | 0.045 |
| CYP2D6 substrate | 0.921 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.26 | CYP3A4 substrate | 0.909 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.822 | CL | 8.529 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.257 | Hepatotoxicity | 0.309 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.106 |
| FDAMDD | 0.242 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.075 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.318 | Respiratory Toxicity | 0.755 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.206 | IGC50 | 2.452 |
| LC50FM | 2.916 | LC50DM | 3.205 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.192 |
| NR-AhR | 0.787 | NR-Aromatase | 0.282 |
| NR-ER | 0.358 | NR-ER-LBD | 0.28 |
| NR-PPAR-gamma | 0.304 | SR-ARE | 0.69 |
| SR-ATAD5 | 0.51 | SR-HSE | 0.162 |
| SR-MMP | 0.518 | SR-p53 | 0.065 |
Similar covalent drugs
No similar covalent drugs found for this compound.