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Caprylic acid
- Family: Animalia - Bovidae
- Kingdom: Plantae, Animalia
-
Class: Lipid
- Subclass: Fatty Acid
| Canonical Smiles | CCCCCCCC(=O)O |
|---|---|
| InChI | InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10) |
| InChIKey | WWZKQHOCKIZLMA-UHFFFAOYSA-N |
| Formula | C8H16O2 |
| HBA | 1 |
| HBD | 1 |
| MW | 144.21 |
| Rotatable Bonds | 6 |
| TPSA | 37.3 |
| LogP | 2.43 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.88 |
| Exact Mass | 144.12 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hyphaene thebaica | Arecaceae | Plantae | 115479 |
| 2 | Kobus ellipsiprymnus | Bovidae | Animalia | 9962 |
Showing of synonyms
Caprylic acid
Octanoic acid
124-07-2
N-octanoic acid
Octylic acid
N-caprylic acid
Octoic acid
N-octylic acid
N-Octoic acid
1-heptanecarboxylic acid
Enantic acid
Octic acid
C-8 acid
Caprylsaeure
Acido octanoico
Acide octanoique
Kaprylsaeure
Hexacid 898
FEMA No. 2799
Acidum octanocium
Kyselina kaprylova
Octansaeure
C8:0
Caprylic acid (natural)
NSC 5024
NSC-5024
Kortacid-0899
OCTANOIC ACID (CAPRYLIC ACID)
Emery 657
CCRIS 4689
HSDB 821
Prifac 2901
Prifac-2901
CHEBI:28837
Lunac 8-95
Acidum octanoicum
Acidum octanocium [Latin]
EDENOR C 8-98-100
EINECS 204-677-5
UNII-OBL58JN025
BRN 1747180
OBL58JN025
Kortacid 0899
DTXSID3021645
N-octic acid
AI3-04162
Lunac 8-98
CH3-[CH2]6-COOH
DTXCID501645
EC 204-677-5
4-02-00-00982 (Beilstein Handbook Reference)
Acidum octanocium (Latin)
OCTANOIC ACID (II)
OCTANOIC ACID [II]
CH3-(CH2)6-COOH
OCTANOIC ACID (MART.)
OCTANOIC ACID [MART.]
CAPRYLIC ACID (USP-RS)
CAPRYLIC ACID [USP-RS]
CAPRYLIC ACID (EP IMPURITY)
CAPRYLIC ACID [EP IMPURITY]
CAPRYLIC ACID (EP MONOGRAPH)
CAPRYLIC ACID [EP MONOGRAPH]
Caprylsaure
Fatty acid 8:0
NAA 82
USEPA/OPP Pesticide Code:128919
CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO)
204-677-5
124-07-2 74-81-7
8:0
1-octanoic acid
MFCD00004429
Acid C8
Caprylic acid-8-13C
Octanoic acid-7-13C
NSC5024
Caprylic acid (NF)
287111-08-4
NCGC00090957-01
Octanoic acid (USAN)
0ctanoic acid
CAPRYLIC ACID [NF]
OCTANOIC ACID [USAN]
Acide octanoique [French]
Acido octanoico [Spanish]
Kyselina kaprylova [Czech]
Octanoic acid [USAN:INN]
CAS-124-07-2
Caprylic-acid
N-octanoicacid
Octanic acid
Copper as octanoate
N-heptanecarboxylic acid
Octanoic acid (Standard)
Heptane-1-carboxylic acid
Octanoic acid, >=98%
Octanoic acid, >=99%
Bmse000502
CAPRYLIC ACID [MI]
SCHEMBL3933
WLN: QV7
NCIOpen2_002902
NCIOpen2_009358
Octanoic acid (USAN/INN)
OCTANOIC ACID [INN]
OCTANOIC ACID [FHFI]
OCTANOIC ACID [HSDB]
MLS002415762
Octanoic acid, >=96.0%
Caprylic acid (octanoic acid)
CAPRYLIC ACID [VANDF]
IS_D15-OCTANOIC ACID
CHEMBL324846
GTPL4585
Octanoic acid, >=98%, FG
QSPL 011
QSPL 184
OCTANOIC ACID [WHO-DD]
HMS2270A23
Octanoic acid, analytical standard
STR10050
Tox21_111045
Tox21_201279
Tox21_300345
BDBM50485608
FA 8:0
HY-41417R
LMFA01010008
S6296
STL282742
AKOS000118802
Octanoic acid, natural, >=98%, FG
DB04519
FA(8:0)
FO34504
Octanoic acid, for synthesis, 99.5%
NCGC00090957-02
NCGC00090957-03
NCGC00090957-04
NCGC00090957-05
NCGC00254446-01
NCGC00258831-01
BP-27909
HY-41417
SMR001252279
CS-0016549
NS00008861
O0027
EN300-21305
C06423
D05220
SBI-0633446.0002
Q409564
SR-01000865607
SR-01000865607-2
BRD-K35170555-001-07-9
BRD-K35170555-001-09-5
Z104495238
CAPRYLIC ACID (CONSTITUENT OF SAW PALMETTO) [DSC]
Octanoic acid, certified reference material, TraceCERT(R)
43FDA9D7-2300-41E7-A373-A34F25B81553
Caprylic acid, European Pharmacopoeia (EP) Reference Standard
Caprylic acid, United States Pharmacopeia (USP) Reference Standard
Caprylic Acid (Octanoic Acid), Pharmaceutical Secondary Standard
Certified Reference Material
- Gikonyo NK, Hassanali A, et al. (2002). Odor composition of preferred (buffalo and ox) and nonpreferred (waterbuck) hosts of some Savanna tsetse flies. Journal of Chemical Ecology,2002,28(5),969-981. [View] [PubMed]
- Eldahshan OA, Ayoub NA, et al. (2008). Potential superoxide anion radical scavenging activity of doum palm (Hyphaene thebaica L.) leaves extract. Records of Natural Products,2008,2(3),83-93. [View]
Pubchem:
379
Cas:
124-07-2
Gnps:
CCMSLIB00000425773
Zinc:
ZINC000001530416
Kegg Ligand:
C06423
Chebi:
28837
Nmrshiftdb2:
60018547
Metabolights:
MTBLC28837
Chembl:
CHEMBL324846
Comptox:
DTXSID3021645
Drugbank:
DB04519
Pdb Ligand:
OCA
Bindingdb:
50485608
CPRiL:
8560
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.65
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.95
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.3
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.43
- Plasma Protein Binding
- 26.72
- 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
- 2.2
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.9
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 2.12
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.27
- 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
- 3.05
- Rat (Acute)
- 1.54
- Rat (Chronic Oral)
- 1.99
- Fathead Minnow
- 3.71
- 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
- 244.68
- Hydration Free Energy
- -6.0
- Log(D) at pH=7.4
- 0.81
- Log(P)
- 3.07
- Log S
- -2.16
- Log(Vapor Pressure)
- -2.25
- Melting Point
- -0.3
- pKa Acid
- 4.74
- pKa Basic
- 8.26
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.9880 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 3 | 0.9880 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.9290 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 3 | 0.9290 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 3 | 0.9115 |
| Phospholipase A2 | P00593 | PA21B_BOVIN | Bos taurus | 3 | 0.9115 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.8858 |
| 4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.8858 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7971 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7971 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7770 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7770 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7764 |
| Geranyl diphosphate synthase large subunit | Q9SBR3 | Q9SBR3_MENPI | Mentha piperita | 3 | 0.7764 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7665 |
| Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7665 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7649 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7649 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7553 |
| Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7553 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7530 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7530 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7528 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7528 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7494 |
| Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7494 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7478 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7478 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7471 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7471 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7411 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7411 |
| Glutamate receptor ionotropic, kainate 1 | P22756 | GRIK1_RAT | Rattus norvegicus | 2 | 0.7381 |
| Glutamate receptor ionotropic, kainate 1 | P22756 | GRIK1_RAT | Rattus norvegicus | 2 | 0.7381 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7376 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7376 |
| 12-oxophytodienoate reductase 1 | Q9XG54 | OPR1_SOLLC | Solanum lycopersicum | 2 | 0.7371 |
| 12-oxophytodienoate reductase 1 | Q9XG54 | OPR1_SOLLC | Solanum lycopersicum | 2 | 0.7371 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7340 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7340 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7325 |
| Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial | Q5HZ00 | SPS3_ARATH | Arabidopsis thaliana | 2 | 0.7325 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7325 |
| Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial | Q5HZ00 | SPS3_ARATH | Arabidopsis thaliana | 2 | 0.7325 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7319 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7319 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7318 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7318 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7294 |
| Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7294 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7259 |
| Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7259 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7256 |
| Alpha/beta hydrolase fold protein | D2J2T6 | D2J2T6_9RHIZ | Ochrobactrum sp. T63 | 2 | 0.7256 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7247 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7247 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7225 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7225 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7177 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7177 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7130 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7130 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7091 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7091 |