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16-hydroxyhexadecanoic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Saturated Omega-Hydroxy Fatty Acid
| Canonical Smiles | OCCCCCCCCCCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) |
| InChIKey | UGAGPNKCDRTDHP-UHFFFAOYSA-N |
| Formula | C16H32O3 |
| HBA | 2 |
| HBD | 2 |
| MW | 272.43 |
| Rotatable Bonds | 15 |
| TPSA | 57.53 |
| LogP | 4.52 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.94 |
| Exact Mass | 272.24 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
16-hydroxyhexadecanoic acid
Juniperic acid
16-HYDROXYPALMITIC ACID
Hexadecanoic acid, 16-hydroxy-
Palmitic acid, 16-hydroxy-
Omega-Hydroxypalmitic acid
.omega.-Hydroxypalmitic acid
Juniperinic acid
7IPP3U0F3I
EINECS 208-028-7
NSC 159292
NSC-159292
DTXSID6060133
DTXCID8040858
506-13-8
16-hydroxy-hexadecanoic acid
MFCD00002750
16-hydroxy hexadecanoic acid
16-HydroxyhexadecanoicAcid
UNII-7IPP3U0F3I
Hydroxy hexadecanoate
W-hydroxy hexadecanoate
16-Hydoxy hexadecanoate
Hydroxy hexadecanoic acid
Omega hydroxy hexadecanoate
Omega-hydroxy hexadecanoate
Bmse000700
W-hydroxy hexadecanoic acid
16-Hydoxy hexadecanoic acid
SCHEMBL153053
Omega hydroxy hexadecanoic acid
Omega-hydroxy hexadecanoic acid
CHEMBL4281719
CHEBI:55328
16-Hydroxyhexadecanoic acid, 98%
LMFA01050051
NSC159292
AKOS005068207
FH73274
HY-W068212
Omega hydroxy hexadecanoate (n-C16:0)
AS-47314
SY057066
DB-051802
16-OH 16:0
CS-0068707
H0675
NS00015517
C18218
F13220
Q27124231
16Y
Pubchem:
10466
Cas:
506-13-8
Gnps:
CCMSLIB00006412973
Zinc:
ZINC000003861297
Kegg Ligand:
C18218
Chebi:
55328
Nmrshiftdb2:
60021077
Metabolights:
MTBLC55328
Chembl:
CHEMBL4281719
Comptox:
DTXSID6060133
Pdb Ligand:
16Y
CPRiL:
90896
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.16
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.65
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.47
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.35
- Plasma Protein Binding
- 21.98
- 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
- 3.65
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.72
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.86
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.04
- 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
- 5.07
- Rat (Acute)
- 1.18
- Rat (Chronic Oral)
- 2.33
- 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
- 370.09
- Hydration Free Energy
- -3.68
- Log(D) at pH=7.4
- 2.07
- Log(P)
- 5.37
- Log S
- -4.39
- Log(Vapor Pressure)
- -6.99
- Melting Point
- 92.2
- pKa Acid
- 5.75
- pKa Basic
- 6.3
No predicted protein targets found for this compound.