Inhibitor information
- Natural Products
- NACP100007
- Molecular Formula
- C15H16O2
- Molecular Weight
- 228.115029752 g/mol
- Structure
-
- IUPAC Name
- 3a,5,5-trimethyl-3-methylene-3b,4-dihydrocyclopenta[a]pentalene-2,6-dione
- InChI
- InChI=1S/C15H16O2/c1-8-12(16)6-9-5-10-11(15(8,9)4)7-14(2,3)13(10)17/h5-6,11H,1,7H2,2-4H3
- InChI Key
- PADKMDFZUACDCM-UHFFFAOYSA-N
- SMILES
- O=C1C=C2C=C3C(=O)C(C)(C)CC3C2(C1=C)C
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Sesquiterpenoids
- Source
- CNP0252226
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 | LogP | 2.037 |
| LogS | -3.362 | LogD | 2.355 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.435 |
| F30 % | 0.736 | Caco-2 | -4.489 |
| MDCK | -4.515 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 68.766 |
| VD | 1.674 | Fu | 0.579 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.023 | CYP1A2 substrate | 0.332 |
| CYP2A6 substrate | 0.442 | CYP2B6 substrate | 0.436 |
| CYP2C19 inhibitor | 0.496 | CYP2C19 substrate | 0.613 |
| CYP2C8 substrate | 0.331 | CYP2C9 inhibitor | 0.407 |
| CYP2C9 substrate | 0.044 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.142 | CYP2E1 substrate | 0.63 |
| CYP3A4 inhibitor | 0.162 | CYP3A4 substrate | 0.842 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.345 | CL | 8.041 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.905 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.558 |
| FDAMDD | 0.919 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.975 | Eye Corrosion | 0.027 |
| Eye Irritation | 0.236 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.936 | IGC50 | 3.88 |
| LC50FM | 6.678 | LC50DM | 5.943 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.849 |
| NR-AhR | 0.777 | NR-Aromatase | 0.957 |
| NR-ER | 0.352 | NR-ER-LBD | 0.759 |
| NR-PPAR-gamma | 0.949 | SR-ARE | 0.972 |
| SR-ATAD5 | 0.747 | SR-HSE | 0.955 |
| SR-MMP | 0.958 | SR-p53 | 0.935 |