Compound information
- Natural Products
- ZC737153
- Molecular Formula
- C14H17NO3
- Molecular Weight
- 247.120843404 g/mol
- Structure
-
- IUPAC Name
- benzyl (2S)-2-formylpiperidine-1-carboxylate
- InChI
- InChI=1S/C14H17NO3/c16-10-13-8-4-5-9-15(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2/t13-/m0/s1
- InChI Key
- DIFLGEVEAZQPMO-ZDUSSCGKSA-N
- SMILES
- O=C[C@@H]1CCCCN1C(=O)OCc1ccccc1
- Source
- ZINC000014808384
Warheads
- Carbamate
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 46.61 Å2 | LogP | 2.096 |
| LogS | -2.395 | LogD | 2.008 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.528 | Pgp substrate | 0.336 |
| HIA | 0.968 | F20 % | 0.988 |
| F30 % | 0.23 | Caco-2 | -4.292 |
| MDCK | -4.571 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.418 | PPB | 73.061 |
| VD | 1.375 | Fu | 0.651 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.877 | CYP1A2 substrate | 0.605 |
| CYP2A6 substrate | 0.692 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.226 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.364 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.973 | CYP2E1 substrate | 0.682 |
| CYP3A4 inhibitor | 0.216 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.773 | CL | 8.146 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.193 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.042 | Rat Oral Acute Toxicity | 0.091 |
| FDAMDD | 0.578 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.108 | Eye Corrosion | 0.59 |
| Eye Irritation | 0.542 | Respiratory Toxicity | 0.045 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.489 | IGC50 | 3.286 |
| LC50FM | 3.389 | LC50DM | 5.35 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.253 | NR-AR-LBD | 0.255 |
| NR-AhR | 0.017 | NR-Aromatase | 0.048 |
| NR-ER | 0.432 | NR-ER-LBD | 0.49 |
| NR-PPAR-gamma | 0.316 | SR-ARE | 0.122 |
| SR-ATAD5 | 0.394 | SR-HSE | 0.129 |
| SR-MMP | 0.008 | SR-p53 | 0.025 |
Similar covalent drugs
No similar covalent drugs found for this compound.