Compound information
- Natural Products
- ZC1159020
- Molecular Formula
- C16H24N2O2
- Molecular Weight
- 276.183778008 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(isopropylamino)piperidine-1-carboxylate
- InChI
- InChI=1S/C16H24N2O2/c1-13(2)17-15-8-10-18(11-9-15)16(19)20-12-14-6-4-3-5-7-14/h3-7,13,15,17H,8-12H2,1-2H3
- InChI Key
- WVCCTTCYYHHOIR-UHFFFAOYSA-N
- SMILES
- CC(C)NC1CCN(C(=O)OCc2ccccc2)CC1
- Source
- ZINC000073652943
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.57 Å2 | LogP | 2.897 |
| LogS | -2.97 | LogD | 2.801 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.461 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.891 | Caco-2 | -4.401 |
| MDCK | -4.693 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.845 | PPB | 45.034 |
| VD | 1.758 | Fu | 0.092 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.062 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.55 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.521 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.581 | CYP2C9 inhibitor | 0.365 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.424 |
| CYP2D6 substrate | 0.967 | CYP2E1 substrate | 0.151 |
| CYP3A4 inhibitor | 0.081 | CYP3A4 substrate | 0.986 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.219 | CL | 5.029 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.944 | Hepatotoxicity | 0.488 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.427 |
| FDAMDD | 0.562 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.088 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.775 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.266 | IGC50 | 2.772 |
| LC50FM | 3.244 | LC50DM | 1.45 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.416 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.007 | NR-Aromatase | 0.027 |
| NR-ER | 0.299 | NR-ER-LBD | 0.321 |
| NR-PPAR-gamma | 0.154 | SR-ARE | 0.022 |
| SR-ATAD5 | 0.298 | SR-HSE | 0.204 |
| SR-MMP | 0.01 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.