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2,3-pentanedione
- Family: Plantae - Cannabaceae
- Kingdom: Plantae
- Class: Diketone
| Canonical Smiles | CCC(=O)C(=O)C |
|---|---|
| InChI | InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3 |
| InChIKey | TZMFJUDUGYTVRY-UHFFFAOYSA-N |
| Formula | C5H8O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 100.12 |
| Rotatable Bonds | 2 |
| TPSA | 34.14 |
| LogP | 0.55 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.6 |
| Exact Mass | 100.05 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Celtis africana | Cannabaceae | Plantae | 266494 |
Showing of synonyms
2,3-pentanedione
Pentane-2,3-dione
600-14-6
Acetylpropionyl
Acetyl propionyl
2,3-Pentadione
Acetylpropionyl (VAN)
FEMA No. 2841
Acetyl propionyl (natural)
Pentan-2,3-dione
Ethyl methyl diketone
CCRIS 2946
UNII-K4WBE45SCM
K4WBE45SCM
NSC 7613
EINECS 209-984-8
BRN 1699638
CHEBI:52774
NSC-7613
DTXSID6051435
HSDB 8326
2,3-PENTANEDIONE [FCC]
2,3-PENTANEDIONE [FHFI]
4-01-00-03660 (Beilstein Handbook Reference)
Acetyl propanal
2,3Pentadione
Beta, gamma-dioxopentane
DTXCID5030036
209-984-8
Inchi=1/c5h8o2/c1-3-5(7)4(2)6/h3h2,1-2h
2,3-pentane-dione
MFCD00009313
CH3C(O)C(O)C2H5
2,3-pentandione
?2,3-Pentanedione
2,3,-pentanedione
23-PENTANEDIONE
2,3-Pentanedione, 97%
2,3-Pentanedione (Standard)
SCHEMBL106990
CHEMBL192809
BDBM22765
FEMA 2841
NSC7613
HY-W012998R
2,3-Pentanedione, analytical standard
AKOS009156847
CS-W013714
HY-W012998
2,3-Pentanedione, >=96%, FCC, FG
2,3-Pentanedione, natural, >=96%, FG
DB-003231
NS00013104
P0051
EN300-39756
Q19903182
- Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
Pubchem:
11747
Cas:
600-14-6
Zinc:
ZINC000001683666
Chebi:
52774
Nmrshiftdb2:
30101749
Chembl:
CHEMBL192809
Comptox:
DTXSID6051435
Bindingdb:
22765
CPRiL:
124669
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.16
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.94
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.11
- Plasma Protein Binding
- 11.55
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-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
- 8.33
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.1
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.09
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 2.38
- 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
- 2.46
- Rat (Acute)
- 1.52
- Rat (Chronic Oral)
- 1.85
- Fathead Minnow
- 3.0
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 117.78
- Hydration Free Energy
- -5.46
- Log(D) at pH=7.4
- 0.06
- Log(P)
- 0.47
- Log S
- -0.16
- Log(Vapor Pressure)
- 0.71
- Melting Point
- -14.21
- pKa Acid
- 10.3
- pKa Basic
- 10.81
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7591 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7225 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7087 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7070 |