Compound information
- Natural Products
- ZC2360092
- Molecular Formula
- C20H24N2O2
- Molecular Weight
- 324.183778008 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(anilinomethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C20H24N2O2/c23-20(24-16-18-7-3-1-4-8-18)22-13-11-17(12-14-22)15-21-19-9-5-2-6-10-19/h1-10,17,21H,11-16H2
- InChI Key
- GDWOMLWJDXGFGW-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC(CNc2ccccc2)CC1
- Source
- ZINC001857793843
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 4.293 |
| LogS | -4.468 | LogD | 4.08 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.807 | Pgp substrate | 0.012 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.519 | Caco-2 | -4.53 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.03 | PPB | 95.627 |
| VD | 1.435 | Fu | 1.252 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.884 | CYP1A2 substrate | 0.668 |
| CYP2A6 substrate | 0.693 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.973 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.661 | CYP2C9 inhibitor | 0.949 |
| CYP2C9 substrate | 0.204 | CYP2D6 inhibitor | 0.638 |
| CYP2D6 substrate | 0.961 | CYP2E1 substrate | 0.568 |
| CYP3A4 inhibitor | 0.291 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.492 | CL | 7.388 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.981 | Hepatotoxicity | 0.946 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.452 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.273 | Respiratory Toxicity | 0.412 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.623 | IGC50 | 4.862 |
| LC50FM | 4.089 | LC50DM | 4.161 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.447 | NR-AR-LBD | 0.165 |
| NR-AhR | 0.119 | NR-Aromatase | 0.041 |
| NR-ER | 0.556 | NR-ER-LBD | 0.431 |
| NR-PPAR-gamma | 0.256 | SR-ARE | 0.744 |
| SR-ATAD5 | 0.529 | SR-HSE | 0.495 |
| SR-MMP | 0.178 | SR-p53 | 0.05 |
Similar covalent drugs
No similar covalent drugs found for this compound.