Compound information
- Natural Products
- ZC1187197
- Molecular Formula
- C16H22N2O2
- Molecular Weight
- 274.168127944 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(cyclopropylamino)piperidine-1-carboxylate
- InChI
- InChI=1S/C16H22N2O2/c19-16(20-12-13-4-2-1-3-5-13)18-10-8-15(9-11-18)17-14-6-7-14/h1-5,14-15,17H,6-12H2
- InChI Key
- FLWVIVHZDIYIFM-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC(NC2CC2)CC1
- Source
- ZINC000073652962
Warheads
- Cyclopropane
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| 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 | 2.697 |
| LogS | -3.131 | LogD | 2.652 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.968 |
| HIA | 0.967 | F20 % | 0.989 |
| F30 % | 0.637 | Caco-2 | -4.384 |
| MDCK | -5.07 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.046 | PPB | 51.035 |
| VD | 1.779 | Fu | 0.092 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.026 | CYP1A2 substrate | 0.512 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.596 | CYP2C19 substrate | 0.699 |
| CYP2C8 substrate | 0.512 | CYP2C9 inhibitor | 0.255 |
| CYP2C9 substrate | 0.026 | CYP2D6 inhibitor | 0.746 |
| CYP2D6 substrate | 0.778 | CYP2E1 substrate | 0.15 |
| CYP3A4 inhibitor | 0.128 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.077 | CL | 4.589 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.672 | Hepatotoxicity | 0.923 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.387 |
| FDAMDD | 0.711 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.136 | Respiratory Toxicity | 0.848 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.362 | IGC50 | 2.791 |
| LC50FM | 1.95 | LC50DM | 0.655 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.528 | NR-AR-LBD | 0.189 |
| NR-AhR | 0.005 | NR-Aromatase | 0.025 |
| NR-ER | 0.323 | NR-ER-LBD | 0.374 |
| NR-PPAR-gamma | 0.162 | SR-ARE | 0.064 |
| SR-ATAD5 | 0.301 | SR-HSE | 0.389 |
| SR-MMP | 0.011 | SR-p53 | 0.041 |
Similar covalent drugs
No similar covalent drugs found for this compound.