Compound information
- Natural Products
- NACP100492
- Molecular Formula
- C15H26O
- Molecular Weight
- 222.198365452 g/mol
- Structure
-
- IUPAC Name
- pentadeca-6,9-dien-2-one
- InChI
- InChI=1S/C15H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h7-8,10-11H,3-6,9,12-14H2,1-2H3
- InChI Key
- PBWOSGBKOJCBNQ-UHFFFAOYSA-N
- SMILES
- O=C(C)CCCC=CCC=CCCCCC
- CAS
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0197513
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 0 |
| Heteroatom Count | 1 | Rotatable Bond Count | 10 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 5.342 |
| LogS | -5.551 | LogD | 4.56 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.996 | Pgp substrate | 0.001 |
| HIA | 0.971 | F20 % | 0.974 |
| F30 % | 0.621 | Caco-2 | -4.346 |
| MDCK | -4.23 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.753 | PPB | 86.446 |
| VD | 1.253 | Fu | 1.477 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.597 | CYP1A2 substrate | 0.305 |
| CYP2A6 substrate | 0.338 | CYP2B6 substrate | 0.479 |
| CYP2C19 inhibitor | 0.11 | CYP2C19 substrate | 0.346 |
| CYP2C8 substrate | 0.403 | CYP2C9 inhibitor | 0.724 |
| CYP2C9 substrate | 0.139 | CYP2D6 inhibitor | 0.102 |
| CYP2D6 substrate | 0.15 | CYP2E1 substrate | 0.395 |
| CYP3A4 inhibitor | 0.32 | CYP3A4 substrate | 0.015 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.858 | CL | 7.619 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.801 | Hepatotoxicity | 0.679 |
| Mutagenicity | 0.088 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.231 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.279 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.779 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.514 | IGC50 | 3.835 |
| LC50FM | 5.393 | LC50DM | 5.197 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.151 | NR-AR-LBD | 0.167 |
| NR-AhR | 0.005 | NR-Aromatase | 0.035 |
| NR-ER | 0.341 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.569 | SR-ARE | 0.055 |
| SR-ATAD5 | 0.271 | SR-HSE | 0.301 |
| SR-MMP | 0.578 | SR-p53 | 0.088 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.