Compound information
- Natural Products
- ZC2622024
- Molecular Formula
- C20H24N2O4S
- Molecular Weight
- 388.145678248 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[4-(cyclohexylsulfamoyl)phenyl]carbamate
- InChI
- InChI=1S/C20H24N2O4S/c23-20(26-15-16-7-3-1-4-8-16)21-17-11-13-19(14-12-17)27(24,25)22-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,22H,2,5-6,9-10,15H2,(H,21,23)
- InChI Key
- NMHJRQVANBOHJR-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)OCc1ccccc1
- Source
- ZINC000001703550
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.5 Å2 | LogP | 4.037 |
| LogS | -5.293 | LogD | 3.366 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.104 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.962 | Caco-2 | -4.823 |
| MDCK | -5.193 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.119 | PPB | 95.42 |
| VD | 0.558 | Fu | 1.603 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.697 | CYP1A2 substrate | 0.596 |
| CYP2A6 substrate | 0.421 | CYP2B6 substrate | 0.555 |
| CYP2C19 inhibitor | 0.979 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.804 | CYP2C9 inhibitor | 0.906 |
| CYP2C9 substrate | 0.322 | CYP2D6 inhibitor | 0.875 |
| CYP2D6 substrate | 0.865 | CYP2E1 substrate | 0.2 |
| CYP3A4 inhibitor | 0.354 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.149 | CL | 1.151 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.331 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.038 | Rat Oral Acute Toxicity | 0.057 |
| FDAMDD | 0.584 | Skin Sensitization | 0.053 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.27 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.359 | IGC50 | 4.189 |
| LC50FM | 4.244 | LC50DM | 5.046 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.206 |
| NR-AhR | 0.134 | NR-Aromatase | 0.25 |
| NR-ER | 0.694 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.685 | SR-ARE | 0.754 |
| SR-ATAD5 | 0.425 | SR-HSE | 0.085 |
| SR-MMP | 0.925 | SR-p53 | 0.113 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.