Compound information
- Natural Products
- ZC1654122
- Molecular Formula
- C14H19NO2S
- Molecular Weight
- 265.113649848 g/mol
- Structure
-
- IUPAC Name
- benzyl N-(4-sulfanylcyclohexyl)carbamate
- InChI
- InChI=1S/C14H19NO2S/c16-14(15-12-6-8-13(18)9-7-12)17-10-11-4-2-1-3-5-11/h1-5,12-13,18H,6-10H2,(H,15,16)
- InChI Key
- KSTUXNJKFZJEIT-UHFFFAOYSA-N
- SMILES
- O=C(NC1CCC(S)CC1)OCc1ccccc1
- Source
- ZINC000079437025
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 | 38.33 Å2 | LogP | 3.37 |
| LogS | -3.64 | LogD | 3.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.044 | Pgp substrate | 0.998 |
| HIA | 0.96 | F20 % | 0.995 |
| F30 % | 0.371 | Caco-2 | -4.711 |
| MDCK | -5.049 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.969 | PPB | 57.593 |
| VD | 1.698 | Fu | 0.491 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.918 | CYP1A2 substrate | 0.431 |
| CYP2A6 substrate | 0.6 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.739 |
| CYP2C8 substrate | 0.509 | CYP2C9 inhibitor | 0.138 |
| CYP2C9 substrate | 0.156 | CYP2D6 inhibitor | 0.093 |
| CYP2D6 substrate | 0.292 | CYP2E1 substrate | 0.16 |
| CYP3A4 inhibitor | 0.929 | CYP3A4 substrate | 0.525 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.555 | CL | 6.253 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.097 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.144 |
| FDAMDD | 0.377 | Skin Sensitization | 0.104 |
| Carcinogenicity | 0.018 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.002 | Respiratory Toxicity | 0.039 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.312 | IGC50 | 2.693 |
| LC50FM | 3.617 | LC50DM | 5.159 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.168 |
| NR-AhR | 0.003 | NR-Aromatase | 0.035 |
| NR-ER | 0.337 | NR-ER-LBD | 0.402 |
| NR-PPAR-gamma | 0.368 | SR-ARE | 0.077 |
| SR-ATAD5 | 0.538 | SR-HSE | 0.597 |
| SR-MMP | 0.034 | SR-p53 | 0.317 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.