Inhibitor information
- Natural Products
- NACP100213
- Molecular Formula
- C24H30O7
- Molecular Weight
- 430.1991533 g/mol
- Structure
-
- IUPAC Name
- [10-acetoxy-7-(1-formylvinyl)-1,1-dimethyl-4,9-dioxo-4b,5,6,7,8,8a,10,10a-octahydrophenanthren-4a-yl]methyl acetate
- InChI
- InChI=1S/C24H30O7/c1-13(11-25)16-6-7-18-17(10-16)20(29)21(31-15(3)27)22-23(4,5)9-8-19(28)24(18,22)12-30-14(2)26/h8-9,11,16-18,21-22H,1,6-7,10,12H2,2-5H3
- InChI Key
- PAXFBCGUYYUOHL-UHFFFAOYSA-N
- SMILES
- O=CC(=C)C1CCC2C(C(=O)C(OC(=O)C)C3C(C=CC(=O)C23COC(=O)C)(C)C)C1
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Diterpenoids
- Source
- CNP0282961
Warheads
- Michael Acceptor
-
- Carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 103.81 | LogP | 2.078 |
| LogS | -5.254 | LogD | 1.726 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.999 | Pgp substrate | 0.001 |
| HIA | 0.922 | F20 % | 0.968 |
| F30 % | 0.31 | Caco-2 | -4.922 |
| MDCK | -4.508 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 38.719 |
| VD | 1.704 | Fu | 0.669 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.331 |
| CYP2A6 substrate | 0.35 | CYP2B6 substrate | 0.35 |
| CYP2C19 inhibitor | 0.044 | CYP2C19 substrate | 0.354 |
| CYP2C8 substrate | 0.304 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.052 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.187 | CYP2E1 substrate | 0.265 |
| CYP3A4 inhibitor | 0.062 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.36 | CL | 6.55 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.941 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.74 |
| FDAMDD | 0.997 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.965 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.007 | Respiratory Toxicity | 0.939 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.855 | IGC50 | 4.85 |
| LC50FM | 6.307 | LC50DM | 6.317 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.619 | NR-AR-LBD | 0.79 |
| NR-AhR | 0.006 | NR-Aromatase | 0.805 |
| NR-ER | 0.213 | NR-ER-LBD | 0.637 |
| NR-PPAR-gamma | 0.85 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.695 | SR-HSE | 0.867 |
| SR-MMP | 0.911 | SR-p53 | 0.749 |