Inhibitor information
- Natural Products
- NACP100066
- Molecular Formula
- C29H36O7
- Molecular Weight
- 496.246103492 g/mol
- Structure
-
- IUPAC Name
- methyl 2-[2-[6-acetoxy-1-(3-furyl)-7-hydroxy-7a-methyl-4-methylene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxo-cyclohex-3-en-1-yl]acetate
- InChI
- InChI=1S/C29H36O7/c1-16-19-8-9-20(18-11-13-35-15-18)29(19,6)26(33)25(36-17(2)30)24(16)28(5)12-10-22(31)27(3,4)21(28)14-23(32)34-7/h8,10-13,15,20-21,24-26,33H,1,9,14H2,2-7H3
- InChI Key
- PAJYNYNKHIEEHT-UHFFFAOYSA-N
- SMILES
- O=C(OC1C(O)C2(C(=CCC2C3=COC=C3)C(=C)C1C4(C=CC(=O)C(C)(C)C4CC(=O)OC)C)C)C
- CAS
- 154974-38-6
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0136061
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 36 | Ring Count | 4 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 7 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 103.04 | LogP | 2.898 |
| LogS | -4.639 | LogD | 3.101 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.11 |
| HIA | 0.923 | F20 % | 0.888 |
| F30 % | 0.806 | Caco-2 | -5.233 |
| MDCK | -5.67 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 36.414 |
| VD | 0.66 | Fu | 0.675 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.296 |
| CYP2A6 substrate | 0.398 | CYP2B6 substrate | 0.486 |
| CYP2C19 inhibitor | 0.301 | CYP2C19 substrate | 0.298 |
| CYP2C8 substrate | 0.366 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.068 |
| CYP2D6 substrate | 0.156 | CYP2E1 substrate | 0.278 |
| CYP3A4 inhibitor | 0.974 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.157 | CL | 7.844 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.639 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.681 |
| FDAMDD | 0.998 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.011 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.987 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.178 | IGC50 | 4.048 |
| LC50FM | 7.991 | LC50DM | 7.01 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.515 | NR-AR-LBD | 0.445 |
| NR-AhR | 0.006 | NR-Aromatase | 0.875 |
| NR-ER | 0.212 | NR-ER-LBD | 0.666 |
| NR-PPAR-gamma | 0.705 | SR-ARE | 0.908 |
| SR-ATAD5 | 0.498 | SR-HSE | 0.873 |
| SR-MMP | 0.851 | SR-p53 | 0.463 |