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18-hydroxyoctadecanoic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Saturated Omega-Hydroxy Fatty Acid
| Canonical Smiles | OCCCCCCCCCCCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C18H36O3/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h19H,1-17H2,(H,20,21) |
| InChIKey | VLHZUYUOEGBBJB-UHFFFAOYSA-N |
| Formula | C18H36O3 |
| HBA | 2 |
| HBD | 2 |
| MW | 300.48 |
| Rotatable Bonds | 17 |
| TPSA | 57.53 |
| LogP | 5.3 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 300.27 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
18-hydroxyoctadecanoic acid
3155-42-8
18-hydroxyoctadecanoicacid
Octadecanoic acid, 18-hydroxy-
18-hydroxystearic acid
18-hydroxy stearic acid
CCR5P6ICT2
18-hydroxy-octadecanoic acid
Monohydroxystearic acid, 18-
MFCD30185943
Omega-hydroxystearic acid
UNII-CCR5P6ICT2
SCHEMBL16113
Omega-hydroxyoctadecanoic acid
CHEBI:79182
LMFA02000136
AKOS027430389
HY-W105739
BS-16504
DS-021358
CS-0158381
D83465
Q27148249
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.19
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.66
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.56
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.57
- Plasma Protein Binding
- 23.86
- 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
- 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
- 2.76
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.73
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.88
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.12
- 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
- 5.7
- Rat (Acute)
- 1.22
- Rat (Chronic Oral)
- 2.41
- 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
- 393.63
- Hydration Free Energy
- -3.01
- Log(D) at pH=7.4
- 2.65
- Log(P)
- 6.41
- Log S
- -4.97
- Log(Vapor Pressure)
- -7.63
- Melting Point
- 96.9
- pKa Acid
- 6.04
- pKa Basic
- 6.33
No predicted protein targets found for this compound.