Select a section from the left sidebar
22-hydroxydocosanoic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Saturated Omega-Hydroxy Fatty Acid
| Canonical Smiles | OCCCCCCCCCCCCCCCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25) |
| InChIKey | IBPVZXPSTLXWCG-UHFFFAOYSA-N |
| Formula | C22H44O3 |
| HBA | 2 |
| HBD | 2 |
| MW | 356.59 |
| Rotatable Bonds | 21 |
| TPSA | 57.53 |
| LogP | 6.87 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 356.33 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
22-hydroxydocosanoic acid
Phellonic acid
506-45-6
22-hydroxy-docosanoic acid
Omega-hydroxy behenic acid
22-hydroxybehenic acid
Omega-hydroxybehenic acid
Omega-hydroxydocosanoic acid
CHEBI:76322
DTXSID40415255
DTXCID30366106
22-Hydroxydocosanoic acid (Omega-Hydroxybehenic acid)
22-?Hydroxydocosanoic Acid
Phellonsaure
LMFA01050079
SCHEMBL150882
MFCD02259052
HY-W440238
PD077275
CS-0435126
C19623
E84032
Q27145882
Pubchem:
5282922
Cas:
506-45-6
Zinc:
ZINC000014449065
Chebi:
76322
Nmrshiftdb2:
60020882
Metabolights:
MTBLC76322
Comptox:
DTXSID40415255
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.23
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.69
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -3.74
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.94
- Plasma Protein Binding
- 28.24
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- 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
- 1.76
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.67
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.87
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.34
- 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
- 5.92
- Rat (Acute)
- 1.36
- Rat (Chronic Oral)
- 2.57
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 438.9
- Hydration Free Energy
- -2.18
- Log(D) at pH=7.4
- 3.69
- Log(P)
- 8.49
- Log S
- -5.6
- Log(Vapor Pressure)
- -8.83
- Melting Point
- 102.18
- pKa Acid
- 6.58
- pKa Basic
- 6.42
No predicted protein targets found for this compound.