Compound information
- Natural Products
- NACP37362
- Molecular Formula
- C26H48O
- Molecular Weight
- 376.370516156 g/mol
- Structure
-
- IUPAC Name
- hexacosa-17,20-dien-9-one
- InChI
- InChI=1S/C26H48O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-26(27)24-22-20-10-8-6-4-2/h11-12,14-15H,3-10,13,16-25H2,1-2H3
- InChI Key
- GFBSHDWSMXFWQE-UHFFFAOYSA-N
- SMILES
- O=C(CCCCCCCC=CCC=CCCCCC)CCCCCCCC
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0329868
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 0 |
| Heteroatom Count | 1 | Rotatable Bond Count | 21 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 10.241 |
| LogS | -7.084 | LogD | 6.075 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.002 |
| HIA | 0.938 | F20 % | 0.604 |
| F30 % | 0.042 | Caco-2 | -4.407 |
| MDCK | -4.201 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.204 | PPB | 81.814 |
| VD | 0.838 | Fu | 2.364 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.425 | CYP1A2 substrate | 0.229 |
| CYP2A6 substrate | 0.21 | CYP2B6 substrate | 0.255 |
| CYP2C19 inhibitor | 0.068 | CYP2C19 substrate | 0.265 |
| CYP2C8 substrate | 0.239 | CYP2C9 inhibitor | 0.082 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.883 |
| CYP2D6 substrate | 0.093 | CYP2E1 substrate | 0.206 |
| CYP3A4 inhibitor | 0.191 | CYP3A4 substrate | 0.005 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.146 | CL | 5.514 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.951 | Hepatotoxicity | 0.04 |
| Mutagenicity | 0.091 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.135 | Skin Sensitization | 1.0 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.838 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.386 | IGC50 | 6.396 |
| LC50FM | 3.665 | LC50DM | 6.267 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.208 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.004 | NR-Aromatase | 0.067 |
| NR-ER | 0.442 | NR-ER-LBD | 0.409 |
| NR-PPAR-gamma | 0.776 | SR-ARE | 0.093 |
| SR-ATAD5 | 0.227 | SR-HSE | 0.621 |
| SR-MMP | 0.354 | SR-p53 | 0.334 |
Similar covalent drugs
No similar covalent drugs found for this compound.