Compound information
- Natural Products
- ZC1015928
- Molecular Formula
- C18H24N2O4S
- Molecular Weight
- 364.145678248 g/mol
- Structure
-
- IUPAC Name
- N-[3-[(3R)-3-methylsulfonylazocane-1-carbonyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C18H24N2O4S/c1-3-17(21)19-15-9-7-8-14(12-15)18(22)20-11-6-4-5-10-16(13-20)25(2,23)24/h3,7-9,12,16H,1,4-6,10-11,13H2,2H3,(H,19,21)/t16-/m1/s1
- InChI Key
- YZZOCTGHSJOFLJ-MRXNPFEDSA-N
- SMILES
- C=CC(=O)Nc1cccc(C(=O)N2CCCCC[C@@H](S(C)(=O)=O)C2)c1
- Source
- ZINC002325888066
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 83.55 Å2 | LogP | 1.645 |
| LogS | -3.261 | LogD | 1.107 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.981 |
| HIA | 0.968 | F20 % | 0.977 |
| F30 % | 0.227 | Caco-2 | -4.911 |
| MDCK | -5.061 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.569 | PPB | 71.455 |
| VD | 0.549 | Fu | 0.824 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.045 | CYP1A2 substrate | 0.585 |
| CYP2A6 substrate | 0.663 | CYP2B6 substrate | 0.674 |
| CYP2C19 inhibitor | 0.258 | CYP2C19 substrate | 0.821 |
| CYP2C8 substrate | 0.634 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.844 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.666 | CYP2E1 substrate | 0.82 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.967 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.581 | CL | 0.581 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.934 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.493 | Skin Sensitization | 0.963 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.598 | Respiratory Toxicity | 0.006 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.276 | IGC50 | 3.516 |
| LC50FM | 3.439 | LC50DM | 2.148 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.313 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.005 | NR-Aromatase | 0.047 |
| NR-ER | 0.299 | NR-ER-LBD | 0.336 |
| NR-PPAR-gamma | 0.336 | SR-ARE | 0.687 |
| SR-ATAD5 | 0.363 | SR-HSE | 0.239 |
| SR-MMP | 0.162 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.