Inhibitor information
- Natural Products
- NACP100147
- Molecular Formula
- C26H41NO
- Molecular Weight
- 383.318814932 g/mol
- Structure
-
- IUPAC Name
- 15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
- InChI
- InChI=1S/C26H41NO/c1-17(27(6)7)18-10-12-24(5)20-9-8-19-22(2,3)21(28)11-13-25(19)16-26(20,25)15-14-23(18,24)4/h11,13,17-20H,8-10,12,14-16H2,1-7H3
- InChI Key
- PASHMLVQDFOJIR-UHFFFAOYSA-N
- SMILES
- O=C1C=CC23CC43CCC5(C)C(CCC5(C)C4CCC2C1(C)C)C(N(C)C)C
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Triterpenoids
- Source
- CNP0161821
Warheads
- Michael Acceptor
-
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 5 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 | LogP | 4.296 |
| LogS | -5.508 | LogD | 3.998 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.012 |
| HIA | 0.958 | F20 % | 0.994 |
| F30 % | 0.983 | Caco-2 | -4.64 |
| MDCK | -4.527 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 37.942 |
| VD | 1.804 | Fu | 0.406 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.287 |
| CYP2A6 substrate | 0.371 | CYP2B6 substrate | 0.337 |
| CYP2C19 inhibitor | 0.048 | CYP2C19 substrate | 0.601 |
| CYP2C8 substrate | 0.332 | CYP2C9 inhibitor | 0.017 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.08 | CYP2E1 substrate | 0.15 |
| CYP3A4 inhibitor | 0.158 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.043 | CL | 15.012 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.528 | Hepatotoxicity | 0.254 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.884 |
| FDAMDD | 0.985 | Skin Sensitization | 0.648 |
| Carcinogenicity | 0.722 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.033 | Respiratory Toxicity | 0.533 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.683 | IGC50 | 3.07 |
| LC50FM | 6.122 | LC50DM | 5.346 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.086 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.0 | NR-Aromatase | 0.27 |
| NR-ER | 0.261 | NR-ER-LBD | 0.79 |
| NR-PPAR-gamma | 0.585 | SR-ARE | 0.669 |
| SR-ATAD5 | 0.18 | SR-HSE | 0.455 |
| SR-MMP | 0.69 | SR-p53 | 0.041 |