Compound information
- Natural Products
- ZC1211702
- Molecular Formula
- C17H24N2O2
- Molecular Weight
- 288.183778008 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-[(cyclopropylamino)methyl]piperidine-1-carboxylate
- InChI
- InChI=1S/C17H24N2O2/c20-17(21-13-15-4-2-1-3-5-15)19-10-8-14(9-11-19)12-18-16-6-7-16/h1-5,14,16,18H,6-13H2
- InChI Key
- KFOIFRFPHCAQAT-UHFFFAOYSA-N
- SMILES
- O=C(OCc1ccccc1)N1CCC(CNC2CC2)CC1
- Source
- ZINC000079437294
Warheads
- Cyclopropane
-
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | 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 | 3.154 |
| LogS | -2.893 | LogD | 2.784 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.166 | Pgp substrate | 0.995 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.525 | Caco-2 | -4.706 |
| MDCK | -5.088 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.46 | PPB | 57.513 |
| VD | 1.333 | Fu | 0.265 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.055 | CYP1A2 substrate | 0.463 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.43 | CYP2C19 substrate | 0.72 |
| CYP2C8 substrate | 0.512 | CYP2C9 inhibitor | 0.188 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.771 |
| CYP2D6 substrate | 0.749 | CYP2E1 substrate | 0.15 |
| CYP3A4 inhibitor | 0.197 | CYP3A4 substrate | 0.946 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.153 | CL | 4.784 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.9 | Hepatotoxicity | 0.893 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.371 |
| FDAMDD | 0.79 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.057 | Respiratory Toxicity | 0.847 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.444 | IGC50 | 3.049 |
| LC50FM | 2.348 | LC50DM | 0.785 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.179 |
| NR-AhR | 0.004 | NR-Aromatase | 0.027 |
| NR-ER | 0.318 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.158 | SR-ARE | 0.086 |
| SR-ATAD5 | 0.298 | SR-HSE | 0.38 |
| SR-MMP | 0.011 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.