Compound information
- Natural Products
- NACP100713
- Molecular Formula
- C26H39NO3
- Molecular Weight
- 413.292994108 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxy-5-(isopentylamino)-3-[(1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl)methyl]-1,4-benzoquinone
- InChI
- InChI=1S/C26H39NO3/c1-16(2)11-13-27-21-14-22(28)24(30)18(23(21)29)15-26(6)17(3)9-10-19-20(26)8-7-12-25(19,4)5/h10,14,16-17,20,27,30H,7-9,11-13,15H2,1-6H3
- InChI Key
- PCPNXIVFZOIXJX-UHFFFAOYSA-N
- SMILES
- O=C1C=C(NCCC(C)C)C(=O)C(=C1O)CC2(C)C3C(=CCC2C)C(C)(C)CCC3
- CAS
- SuperClass
- Lipids and lipid-like molecules
- Class
- Prenol lipids
- SubClass
- Quinone and hydroquinone lipids
- Source
- CNP0404961
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 30 | Ring Count | 3 |
| Heteroatom Count | 4 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 66.4 Å2 | LogP | 6.154 |
| LogS | -5.754 | LogD | 5.173 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.999 | Pgp substrate | 0.437 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.963 | Caco-2 | -4.958 |
| MDCK | -4.855 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.974 | PPB | 90.936 |
| VD | 1.253 | Fu | 1.861 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.267 |
| CYP2A6 substrate | 0.204 | CYP2B6 substrate | 0.411 |
| CYP2C19 inhibitor | 0.511 | CYP2C19 substrate | 0.355 |
| CYP2C8 substrate | 0.424 | CYP2C9 inhibitor | 0.38 |
| CYP2C9 substrate | 0.059 | CYP2D6 inhibitor | 0.323 |
| CYP2D6 substrate | 0.048 | CYP2E1 substrate | 0.341 |
| CYP3A4 inhibitor | 0.673 | CYP3A4 substrate | 0.208 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.139 | CL | 2.431 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.058 | Hepatotoxicity | 0.15 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.097 |
| FDAMDD | 0.904 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.809 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.075 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.373 | IGC50 | 4.775 |
| LC50FM | 5.793 | LC50DM | 6.294 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.087 | NR-AR-LBD | 0.339 |
| NR-AhR | 0.027 | NR-Aromatase | 0.938 |
| NR-ER | 0.356 | NR-ER-LBD | 0.787 |
| NR-PPAR-gamma | 0.852 | SR-ARE | 0.932 |
| SR-ATAD5 | 0.442 | SR-HSE | 0.745 |
| SR-MMP | 0.989 | SR-p53 | 0.898 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.