Compound information
- Natural Products
- ZC771107
- Molecular Formula
- C14H20N2O2
- Molecular Weight
- 248.15247788 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(4-aminocyclohexyl)carbamate
- InChI
- InChI=1S/C14H20N2O2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10,15H2,(H,16,17)/t12-,13-
- InChI Key
- JQVBZZUMWRXDSQ-JOCQHMNTSA-N
- SMILES
- N[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
- Source
- ZINC000100007008
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 | 2 |
| Topological Polar Surface Area | 64.35 Å2 | LogP | 2.083 |
| LogS | -2.746 | LogD | 2.054 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.997 |
| HIA | 0.595 | F20 % | 0.995 |
| F30 % | 0.726 | Caco-2 | -4.787 |
| MDCK | -5.787 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 46.639 |
| VD | 2.017 | Fu | 0.183 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.878 | CYP1A2 substrate | 0.479 |
| CYP2A6 substrate | 0.623 | CYP2B6 substrate | 0.68 |
| CYP2C19 inhibitor | 0.646 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.53 | CYP2C9 inhibitor | 0.098 |
| CYP2C9 substrate | 0.093 | CYP2D6 inhibitor | 0.805 |
| CYP2D6 substrate | 0.757 | CYP2E1 substrate | 0.13 |
| CYP3A4 inhibitor | 0.584 | CYP3A4 substrate | 0.607 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.409 | CL | 5.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.39 | Hepatotoxicity | 0.684 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.327 |
| FDAMDD | 0.422 | Skin Sensitization | 0.728 |
| Carcinogenicity | 0.002 | Eye Corrosion | 0.012 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.506 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.306 | IGC50 | 2.58 |
| LC50FM | 3.25 | LC50DM | 3.896 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.191 | NR-AR-LBD | 0.174 |
| NR-AhR | 0.003 | NR-Aromatase | 0.035 |
| NR-ER | 0.266 | NR-ER-LBD | 0.345 |
| NR-PPAR-gamma | 0.25 | SR-ARE | 0.087 |
| SR-ATAD5 | 0.325 | SR-HSE | 0.269 |
| SR-MMP | 0.018 | SR-p53 | 0.033 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.