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2-hydroxytetradecanoic acid
- Family: Plantae - Fagaceae
- Kingdom: Plantae
-
Class: Fatty Acid
- Subclass: Unsaturated Fatty Acid
| Canonical Smiles | CCCCCCCCCCCCC(C(=O)O)O |
|---|---|
| InChI | InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17) |
| InChIKey | JYZJYKOZGGEXSX-UHFFFAOYSA-N |
| Formula | C14H28O3 |
| HBA | 2 |
| HBD | 2 |
| MW | 244.37 |
| Rotatable Bonds | 12 |
| TPSA | 57.53 |
| LogP | 3.74 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.93 |
| Exact Mass | 244.2 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Quercus suber | Fagaceae | Plantae | 58331 |
Showing of synonyms
2-hydroxytetradecanoic acid
2-hydroxymyristic acid
Tetradecanoic acid, 2-hydroxy-
Alpha-Hydroxymyristic acid
DL-alpha-Hydroxymyristic acid
.alpha.-Hydroxymyristic acid
CHEBI:59270
Alpha-Hydroxy-n-tetradecylic acid
A-Hydroxymyristate
TETRADECANOIC ACID, 2-HYDROXY
Dl-A-hydroxymyristate
A-Hydroxymyristic acid
2-Hydroxy-myristic-acid
Dl-alpha-hydroxymyristate
A-Hydroxy-n-tetradecylate
Dl-A-hydroxymyristic acid
EINECS 219-714-0
NSC 18938
Alpha-Hydroxy-n-tetradecylate
A-Hydroxy-n-tetradecylic acid
DTXSID10862974
.alpha.-Hydroxy-n-tetradecylic acid
DTXCID10811664
Tetradecanoic acid, 2-hydroxy-(8CI)
Tetradecanoic acid, 2-hydroxy-(8CI)(9CI)
219-714-0
Jyzjykozggexsx-uhfffaoysa-n
2507-55-3
CHEMBL2004471
NSC18938
Alpha-hydroxymyristate
Tetradecanoic acid, hydroxy-
Tetradecanoic acid,2-hydroxy-
Hydroxytetradecanoic acid
DL-?-Hydroxymyristic acid
NCIMech_000236
CBiol_001998
BSPBio_001417
KBioGR_000137
KBioSS_000137
SCHEMBL123324
D,L-?-Hydroxy Myristic Acid
BML3-C05
2-HYDROXYTETRADECANOICACID
KBio2_000137
KBio2_002705
KBio2_005273
KBio3_000273
KBio3_000274
D,L-Alpha-Hydroxy Myristic Acid
Bio1_000284
Bio1_000773
Bio1_001262
Bio2_000137
Bio2_000617
HMS1361G19
HMS1791G19
HMS1989G19
HMS3402G19
HMS3649L19
BCP25476
BDBM50511008
LMFA01050484
MFCD00014342
NSC-18938
AKOS003238538
CS-W012733
FH67285
HY-W012017
IDI1_033887
NCGC00161354-01
NCGC00161354-02
NCGC00161354-03
NCGC00179204-01
BP-29864
NCI60_001578
PD011763
DB-046614
NS00045202
G77400
SR-01000946676
2-Hydroxytetradecanoic acid, >=98% (capillary GC)
SR-01000946676-1
Q27126580
CPRiL:
116158
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.65
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -2.67
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.75
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.12
- Plasma Protein Binding
- 27.08
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- 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
- 0.97
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.24
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.71
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.98
- 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
- 5.96
- Rat (Acute)
- 1.87
- Rat (Chronic Oral)
- 2.48
- Fathead Minnow
- 3.64
- 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
- 280.16
- Hydration Free Energy
- -7.04
- Log(D) at pH=7.4
- 2.49
- Log(P)
- 5.14
- Log S
- -3.85
- Log(Vapor Pressure)
- -7.97
- Melting Point
- 104.15
- pKa Acid
- 3.02
- pKa Basic
- 6.95
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.9467 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.8928 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.7587 |
| Ornithine transcarbamylase, mitochondrial | P00480 | OTC_HUMAN | Homo sapiens | 3 | 0.7452 |
| Sodium/potassium-transporting ATPase subunit alpha | Q4H132 | Q4H132_SQUAC | Squalus acanthias | 2 | 0.7405 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7141 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7120 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7102 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 2 | 0.7080 |
| Isopenicillin N synthase | P05326 | IPNS_EMENI | Emericella nidulans | 2 | 0.7056 |