Compound information
- Natural Products
- ZC2190975
- Molecular Formula
- C19H23N3O2
- Molecular Weight
- 325.179026976 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[(4-pyridylamino)methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C19H23N3O2/c23-19(24-15-17-4-2-1-3-5-17)22-12-8-16(9-13-22)14-21-18-6-10-20-11-7-18/h1-7,10-11,16H,8-9,12-15H2,(H,20,21)
- InChI Key
- OOIJMSVOEKAGEL-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1
- Source
- ZINC000001491525
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.46 Å2 | LogP | 3.415 |
| LogS | -3.157 | LogD | 3.24 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.769 | Pgp substrate | 0.021 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.772 | Caco-2 | -4.579 |
| MDCK | -4.589 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.032 | PPB | 75.202 |
| VD | 1.047 | Fu | 0.495 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.685 | CYP2B6 substrate | 0.741 |
| CYP2C19 inhibitor | 0.978 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.687 | CYP2C9 inhibitor | 0.98 |
| CYP2C9 substrate | 0.242 | CYP2D6 inhibitor | 0.758 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.586 |
| CYP3A4 inhibitor | 0.875 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.563 | CL | 7.549 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.895 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.223 |
| FDAMDD | 0.618 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.041 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.044 | Respiratory Toxicity | 0.774 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.179 | IGC50 | 3.91 |
| LC50FM | 3.167 | LC50DM | 3.798 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.422 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.645 | NR-Aromatase | 0.133 |
| NR-ER | 0.386 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.225 | SR-ARE | 0.809 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.622 |
| SR-MMP | 0.206 | SR-p53 | 0.064 |
Similar covalent drugs
No similar covalent drugs found for this compound.