Compound information
- Natural Products
- ZC796546
- Molecular Formula
- C15H22N2O2
- Molecular Weight
- 262.168127944 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[4-(methylamino)cyclohexyl]carbamate
- InChI
- InChI=1S/C15H22N2O2/c1-16-13-7-9-14(10-8-13)17-15(18)19-11-12-5-3-2-4-6-12/h2-6,13-14,16H,7-11H2,1H3,(H,17,18)/t13-,14-
- InChI Key
- XDCBEZOARUDTIU-HDJSIYSDSA-N
- SMILES
- CN[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1
- Source
- ZINC000100177522
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 2.456 |
| LogS | -2.897 | LogD | 2.27 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.194 | Pgp substrate | 0.99 |
| HIA | 0.948 | F20 % | 0.996 |
| F30 % | 0.702 | Caco-2 | -4.726 |
| MDCK | -5.131 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.991 | PPB | 36.086 |
| VD | 1.608 | Fu | 0.027 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.528 | CYP1A2 substrate | 0.559 |
| CYP2A6 substrate | 0.625 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.171 | CYP2C19 substrate | 0.719 |
| CYP2C8 substrate | 0.488 | CYP2C9 inhibitor | 0.034 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.587 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.126 |
| CYP3A4 inhibitor | 0.651 | CYP3A4 substrate | 0.783 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.179 | CL | 5.709 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.272 | Hepatotoxicity | 0.524 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.245 |
| FDAMDD | 0.696 | Skin Sensitization | 0.975 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.001 | Respiratory Toxicity | 0.817 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.407 | IGC50 | 2.633 |
| LC50FM | 3.218 | LC50DM | 3.291 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.181 |
| NR-AhR | 0.004 | NR-Aromatase | 0.026 |
| NR-ER | 0.285 | NR-ER-LBD | 0.311 |
| NR-PPAR-gamma | 0.214 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.31 | SR-HSE | 0.191 |
| SR-MMP | 0.012 | SR-p53 | 0.02 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.