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9-oxononanoic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Unsaturated Fatty Acid
| Canonical Smiles | O=CCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12) |
| InChIKey | WLGDDELKYAWBBL-UHFFFAOYSA-N |
| Formula | C9H16O3 |
| HBA | 2 |
| HBD | 1 |
| MW | 172.22 |
| Rotatable Bonds | 8 |
| TPSA | 54.37 |
| LogP | 2.0 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.78 |
| Exact Mass | 172.11 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
9-oxononanoic acid
2553-17-5
9-Ketononanoic acid
9-oxo-nonanoic acid
Nonanoic acid, 9-oxo-
YH3Q8RSX3Z
MFCD05864080
9-OxononanoicAcid
Azelaaldehydic Acid
Azelaic Semialdehyde
Nonanal-9-oic Acid
?-Oxononanoic Acid
8-formyloctanoic acid
UNII-YH3Q8RSX3Z
SCHEMBL1603841
.OMEGA.-OXONONANOIC ACID
CHEBI:78700
DTXSID30180228
WLGDDELKYAWBBL-UHFFFAOYSA-N
FA 9:1+1O
LMFA01060160
AKOS006239261
HY-W612338
AC-33586
BS-16263
PD131330
SY253223
DB-220110
CS-0696357
NS00126346
C74321
EN300-220107
Q27147919
Pubchem:
75704
Cas:
2553-17-5
Gnps:
CCMSLIB00005745497
Zinc:
ZINC000001841160
Kegg Ligand:
C16322
Chebi:
78700
Nmrshiftdb2:
60019620
Comptox:
DTXSID30180228
CPRiL:
201089
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.62
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.98
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.17
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.34
- Plasma Protein Binding
- 21.65
- 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
- 1.26
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -0.26
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.64
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.09
- 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
- 2.64
- Rat (Acute)
- 1.38
- Rat (Chronic Oral)
- 1.79
- Fathead Minnow
- 3.82
- 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
- 281.38
- Hydration Free Energy
- -7.46
- Log(D) at pH=7.4
- 0.03
- Log(P)
- 1.81
- Log S
- -1.45
- Log(Vapor Pressure)
- -4.84
- Melting Point
- 35.28
- pKa Acid
- 4.62
- pKa Basic
- 8.39
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 3 | 0.9136 |
| Triosephosphate isomerase | P00942 | TPIS_YEAST | Saccharomyces cerevisiae | 2 | 0.7140 |
| Peptide deformylase | P0A6K3 | DEF_ECOLI | Escherichia coli | 3 | 0.7123 |
| Carbonic anhydrase 1 | P00915 | CAH1_HUMAN | Homo sapiens | 2 | 0.7005 |