Compound information
- Natural Products
- ZC1662269
- Molecular Formula
- C14H18ClNO2
- Molecular Weight
- 267.102606496 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(4-chlorocyclohexyl)carbamate
- InChI
- InChI=1S/C14H18ClNO2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,17)
- InChI Key
- PEXCJJKJLMPEOC-UHFFFAOYSA-N
- SMILES
- O=C(NC1CCC(Cl)CC1)OCc1ccccc1
- Source
- ZINC000079436589
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 | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 38.33 Å2 | LogP | 3.589 |
| LogS | -3.609 | LogD | 3.296 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.874 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.727 | Caco-2 | -4.489 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.979 | PPB | 83.493 |
| VD | 1.214 | Fu | 1.203 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.927 | CYP1A2 substrate | 0.418 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.667 |
| CYP2C19 inhibitor | 0.902 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.527 | CYP2C9 inhibitor | 0.196 |
| CYP2C9 substrate | 0.505 | CYP2D6 inhibitor | 0.208 |
| CYP2D6 substrate | 0.299 | CYP2E1 substrate | 0.141 |
| CYP3A4 inhibitor | 0.773 | CYP3A4 substrate | 0.732 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.459 | CL | 5.066 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.253 | Hepatotoxicity | 0.972 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.195 |
| FDAMDD | 0.384 | Skin Sensitization | 0.048 |
| Carcinogenicity | 0.025 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.005 | Respiratory Toxicity | 0.125 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.392 | IGC50 | 2.668 |
| LC50FM | 3.64 | LC50DM | 4.964 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.171 | NR-AR-LBD | 0.156 |
| NR-AhR | 0.002 | NR-Aromatase | 0.035 |
| NR-ER | 0.249 | NR-ER-LBD | 0.393 |
| NR-PPAR-gamma | 0.308 | SR-ARE | 0.151 |
| SR-ATAD5 | 0.4 | SR-HSE | 0.357 |
| SR-MMP | 0.057 | SR-p53 | 0.092 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.