Compound information
- Natural Products
- ZC1210997
- Molecular Formula
- C17H24N2O2
- Molecular Weight
- 288.183778008 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[4-(cyclopropylamino)cyclohexyl]carbamate
- InChI
- InChI=1S/C17H24N2O2/c20-17(21-12-13-4-2-1-3-5-13)19-16-10-8-15(9-11-16)18-14-6-7-14/h1-5,14-16,18H,6-12H2,(H,19,20)/t15-,16-
- InChI Key
- VDKAZZIEOSJCOC-WKILWMFISA-N
- SMILES
- O=C(N[C@H]1CC[C@H](NC2CC2)CC1)OCc1ccccc1
- Source
- ZINC000242688036
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 | 2 |
| Topological Polar Surface Area | 50.36 Å2 | LogP | 3.159 |
| LogS | -3.612 | LogD | 3.003 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.999 |
| HIA | 0.951 | F20 % | 0.996 |
| F30 % | 0.704 | Caco-2 | -4.706 |
| MDCK | -5.311 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.939 | PPB | 55.693 |
| VD | 1.851 | Fu | 0.278 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.14 | CYP1A2 substrate | 0.435 |
| CYP2A6 substrate | 0.526 | CYP2B6 substrate | 0.704 |
| CYP2C19 inhibitor | 0.602 | CYP2C19 substrate | 0.701 |
| CYP2C8 substrate | 0.449 | CYP2C9 inhibitor | 0.084 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.902 |
| CYP2D6 substrate | 0.418 | CYP2E1 substrate | 0.194 |
| CYP3A4 inhibitor | 0.617 | CYP3A4 substrate | 0.862 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.051 | CL | 5.022 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.646 | Hepatotoxicity | 0.89 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.432 |
| FDAMDD | 0.678 | Skin Sensitization | 0.971 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.003 | Respiratory Toxicity | 0.846 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.339 | IGC50 | 2.583 |
| LC50FM | 2.23 | LC50DM | 2.02 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.299 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.003 | NR-Aromatase | 0.028 |
| NR-ER | 0.31 | NR-ER-LBD | 0.355 |
| NR-PPAR-gamma | 0.253 | SR-ARE | 0.071 |
| SR-ATAD5 | 0.333 | SR-HSE | 0.44 |
| SR-MMP | 0.018 | SR-p53 | 0.084 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.