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3,5-octadien-2-one
- Family: Plantae - Brassicaceae
- Kingdom: Plantae
- Class: Lipid
| Canonical Smiles | CC/C=C/C=C/C(=O)C |
|---|---|
| InChI | InChI=1S/C8H12O/c1-3-4-5-6-7-8(2)9/h4-7H,3H2,1-2H3/b5-4+,7-6+ |
| InChIKey | LWRKMRFJEUFXIB-YTXTXJHMSA-N |
| Formula | C8H12O |
| HBA | 1 |
| HBD | 0 |
| MW | 124.18 |
| Rotatable Bonds | 3 |
| TPSA | 17.07 |
| LogP | 2.1 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.38 |
| Exact Mass | 124.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Brassica oleracea | Brassicaceae | Plantae | 3712 |
Showing of synonyms
3,5-octadien-2-one
(E,E)-3,5-octadien-2-one
(3E,5E)-octa-3,5-dien-2-one
Trans,trans-3,5-Octadien-2-one
DTXSID701016433
DTXCID70909814
38284-27-4
30086-02-3
Trans, trans-3,5-Octadien-2-one
3E,5E-Octadien-2-one
3,5-(E,E)-Octadien-2-one
Trans-3,trans-5-Octadien-2-one
(E,E)-Octa-3,5-dien-2-one
Octa-3(E),5(E)-dien-2-one
(E)-3,(E)-5-Octadien-2-one
3,5-octadienone
3,5-Octadien-2-one #1
SCHEMBL309595
3,5-Octadien-2-one, #2
CHEBI:191436
LMFA12000017
AKOS006288499
3,5-OCTADIEN-2-ONE (E,E)
EN300-1870950
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.12
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.65
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.26
- Plasma Protein Binding
- 45.05
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.75
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.13
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.79
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 4.26
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 4.28
- Rat (Acute)
- 1.6
- Rat (Chronic Oral)
- 1.89
- Fathead Minnow
- 4.19
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 193.98
- Hydration Free Energy
- -3.2
- Log(D) at pH=7.4
- 1.44
- Log(P)
- 2.03
- Log S
- -1.89
- Log(Vapor Pressure)
- -0.27
- Melting Point
- 26.34
- pKa Acid
- 10.52
- pKa Basic
- 8.19
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7720 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7680 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7518 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7451 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7303 |