Compound information
- Natural Products
- ZC751665
- Molecular Formula
- C14H20N2O2
- Molecular Weight
- 248.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(3S)-1-methyl-3-piperidyl]carbamate
- InChI
- InChI=1S/C14H20N2O2/c1-16-9-5-8-13(10-16)15-14(17)18-11-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3,(H,15,17)/t13-/m0/s1
- InChI Key
- SLOROVLITRFUFM-ZDUSSCGKSA-N
- SMILES
- CN1CCC[C@H](NC(=O)OCc2ccccc2)C1
- Source
- ZINC000108186073
Warheads
- Carbamate
-
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 | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.106 |
| LogS | -2.091 | LogD | 2.03 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.47 |
| HIA | 0.969 | F20 % | 0.992 |
| F30 % | 0.175 | Caco-2 | -4.677 |
| MDCK | -4.565 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.949 | PPB | 54.784 |
| VD | 2.498 | Fu | 0.203 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.613 | CYP1A2 substrate | 0.809 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.798 |
| CYP2C19 inhibitor | 0.115 | CYP2C19 substrate | 0.916 |
| CYP2C8 substrate | 0.835 | CYP2C9 inhibitor | 0.035 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.714 |
| CYP2D6 substrate | 1.0 | CYP2E1 substrate | 0.512 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.517 | CL | 8.04 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.335 | Hepatotoxicity | 0.554 |
| Mutagenicity | 0.084 | Rat Oral Acute Toxicity | 0.259 |
| FDAMDD | 0.263 | Skin Sensitization | 0.699 |
| Carcinogenicity | 0.117 | Eye Corrosion | 0.049 |
| Eye Irritation | 0.024 | Respiratory Toxicity | 0.911 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.213 | IGC50 | 2.774 |
| LC50FM | 3.108 | LC50DM | 1.863 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.003 | NR-Aromatase | 0.021 |
| NR-ER | 0.276 | NR-ER-LBD | 0.32 |
| NR-PPAR-gamma | 0.166 | SR-ARE | 0.05 |
| SR-ATAD5 | 0.328 | SR-HSE | 0.104 |
| SR-MMP | 0.008 | SR-p53 | 0.017 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.