Compound information
- Natural Products
- NACP49880
- Molecular Formula
- C21H36O2
- Molecular Weight
- 320.271530392 g/mol
- Structure
-
- IUPAC Name
- 1-hydroxyhenicosa-2,12,15-trien-4-one
- InChI
- InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,17,19,22H,2-5,8,11-16,18,20H2,1H3
- InChI Key
- HYSAQRFMZWHDTN-UHFFFAOYSA-N
- SMILES
- O=C(C=CCO)CCCCCCCC=CCC=CCCCCC
- CAS
- 1470-79-7
- SuperClass
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- SubClass
- Fatty alcohols
- Source
- CNP0415968
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 0 |
| Heteroatom Count | 2 | Rotatable Bond Count | 16 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 6.446 |
| LogS | -5.574 | LogD | 4.756 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.994 | Pgp substrate | 0.001 |
| HIA | 0.947 | F20 % | 0.986 |
| F30 % | 0.685 | Caco-2 | -4.465 |
| MDCK | -4.298 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.608 | PPB | 88.815 |
| VD | 0.912 | Fu | 1.963 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.48 | CYP1A2 substrate | 0.293 |
| CYP2A6 substrate | 0.306 | CYP2B6 substrate | 0.396 |
| CYP2C19 inhibitor | 0.07 | CYP2C19 substrate | 0.28 |
| CYP2C8 substrate | 0.375 | CYP2C9 inhibitor | 0.328 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.813 |
| CYP2D6 substrate | 0.131 | CYP2E1 substrate | 0.473 |
| CYP3A4 inhibitor | 0.542 | CYP3A4 substrate | 0.012 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.873 | CL | 7.412 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.926 | Hepatotoxicity | 0.639 |
| Mutagenicity | 0.649 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.531 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.223 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.933 | Respiratory Toxicity | 0.6 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.901 | IGC50 | 5.081 |
| LC50FM | 5.915 | LC50DM | 6.182 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.244 | NR-AR-LBD | 0.172 |
| NR-AhR | 0.005 | NR-Aromatase | 0.049 |
| NR-ER | 0.324 | NR-ER-LBD | 0.378 |
| NR-PPAR-gamma | 0.635 | SR-ARE | 0.126 |
| SR-ATAD5 | 0.302 | SR-HSE | 0.468 |
| SR-MMP | 0.658 | SR-p53 | 0.266 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.