Inhibitor information
- Natural Products
- NACP100135
- Molecular Formula
- C22H40O2S2
- Molecular Weight
- 400.24697252 g/mol
- Structure
-
- IUPAC Name
- 1-(3-oxoundec-4-enyldisulfanyl)undecan-3-one
- InChI
- InChI=1S/C22H40O2S2/c1-3-5-7-9-11-13-15-21(23)17-19-25-26-20-18-22(24)16-14-12-10-8-6-4-2/h13,15H,3-12,14,16-20H2,1-2H3
- InChI Key
- PAQUAWJFPLKSOW-UHFFFAOYSA-N
- SMILES
- O=C(C=CCCCCCC)CCSSCCC(=O)CCCCCCCC
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0350616
Warheads
- Michael Acceptor
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 0 |
| Heteroatom Count | 4 | Rotatable Bond Count | 20 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 | LogP | 6.999 |
| LogS | -5.784 | LogD | 4.403 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.812 | Pgp substrate | 0.029 |
| HIA | 0.952 | F20 % | 0.198 |
| F30 % | 0.052 | Caco-2 | -4.497 |
| MDCK | -4.345 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.871 | PPB | 70.032 |
| VD | 1.004 | Fu | 2.425 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.242 | CYP1A2 substrate | 0.218 |
| CYP2A6 substrate | 0.256 | CYP2B6 substrate | 0.254 |
| CYP2C19 inhibitor | 0.168 | CYP2C19 substrate | 0.275 |
| CYP2C8 substrate | 0.341 | CYP2C9 inhibitor | 0.106 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.644 |
| CYP2D6 substrate | 0.098 | CYP2E1 substrate | 0.134 |
| CYP3A4 inhibitor | 0.088 | CYP3A4 substrate | 0.016 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.572 | CL | 5.755 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.767 | Hepatotoxicity | 0.7 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.633 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.028 |
| Eye Irritation | 0.89 | Respiratory Toxicity | 0.723 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.458 | IGC50 | 5.584 |
| LC50FM | 5.082 | LC50DM | 6.032 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.246 | NR-AR-LBD | 0.377 |
| NR-AhR | 0.003 | NR-Aromatase | 0.137 |
| NR-ER | 0.645 | NR-ER-LBD | 0.498 |
| NR-PPAR-gamma | 0.827 | SR-ARE | 0.199 |
| SR-ATAD5 | 0.414 | SR-HSE | 0.62 |
| SR-MMP | 0.158 | SR-p53 | 0.626 |