Compound information
- Natural Products
- ZC758171
- Molecular Formula
- C14H19NO3
- Molecular Weight
- 249.136493468 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(4-hydroxycyclohexyl)carbamate
- InChI
- InChI=1S/C14H19NO3/c16-13-8-6-12(7-9-13)15-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10H2,(H,15,17)/t12-,13-
- InChI Key
- JNPBKQOVSMBPGE-JOCQHMNTSA-N
- SMILES
- O=C(N[C@H]1CC[C@H](O)CC1)OCc1ccccc1
- Source
- ZINC000100060860
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 | 58.56 Å2 | LogP | 1.871 |
| LogS | -2.715 | LogD | 2.264 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.998 |
| HIA | 0.958 | F20 % | 0.994 |
| F30 % | 0.28 | Caco-2 | -4.667 |
| MDCK | -5.084 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 55.169 |
| VD | 1.197 | Fu | 0.379 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.813 | CYP1A2 substrate | 0.456 |
| CYP2A6 substrate | 0.591 | CYP2B6 substrate | 0.67 |
| CYP2C19 inhibitor | 0.64 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.523 | CYP2C9 inhibitor | 0.117 |
| CYP2C9 substrate | 0.117 | CYP2D6 inhibitor | 0.067 |
| CYP2D6 substrate | 0.296 | CYP2E1 substrate | 0.135 |
| CYP3A4 inhibitor | 0.663 | CYP3A4 substrate | 0.534 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.508 | CL | 6.775 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.111 | Hepatotoxicity | 0.764 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.416 | Skin Sensitization | 0.024 |
| Carcinogenicity | 0.001 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.074 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.31 | IGC50 | 2.543 |
| LC50FM | 3.231 | LC50DM | 3.396 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.158 | NR-AR-LBD | 0.165 |
| NR-AhR | 0.002 | NR-Aromatase | 0.036 |
| NR-ER | 0.24 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.274 | SR-ARE | 0.05 |
| SR-ATAD5 | 0.338 | SR-HSE | 0.308 |
| SR-MMP | 0.028 | SR-p53 | 0.04 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.