Capric acid - Compound Card

Capric acid

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Capric acid

Structure
Zoomed Structure
  • Family: Animalia - Bovidae
  • Kingdom: Plantae, Animalia
  • Class: Lipid
    • Subclass: Fatty Acid
Canonical Smiles CCCCCCCCCC(=O)O
InChI InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
InChIKey GHVNFZFCNZKVNT-UHFFFAOYSA-N
Formula C10H20O2
HBA 1
HBD 1
MW 172.27
Rotatable Bonds 8
TPSA 37.3
LogP 3.21
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 12
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 172.15
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

  • 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: 2969
Kegg Ligand: C01571
Chebi: 30813
Nmrshiftdb2: 10008813
Metabolights: MTBLC30813
Drugbank: DB03600
Pdb Ligand: DKA
Bindingdb: 50239187
CPRiL: 11167

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.69
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.98
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.4

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.65
Plasma Protein Binding
34.43
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
1.39
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.07
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.15
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.5
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
3.7
Rat (Acute)
1.5
Rat (Chronic Oral)
2.01
Fathead Minnow
3.8
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
268.92
Hydration Free Energy
-5.93
Log(D) at pH=7.4
1.71
Log(P)
4.04
Log S
-3.16
Log(Vapor Pressure)
-3.33
Melting Point
18.74
pKa Acid
4.79
pKa Basic
8.39
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 3 0.9600
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 3 0.9600
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7601
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7601
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7585
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7585
12-oxophytodienoate reductase 1 Q9XG54 OPR1_SOLLC Solanum lycopersicum 2 0.7559
12-oxophytodienoate reductase 1 Q9XG54 OPR1_SOLLC Solanum lycopersicum 2 0.7559
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7500
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7500
Geranylgeranyl pyrophosphate synthase BTS1 Q12051 GGPPS_YEAST Saccharomyces cerevisiae 2 0.7500
Geranylgeranyl pyrophosphate synthase BTS1 Q12051 GGPPS_YEAST Saccharomyces cerevisiae 2 0.7500
Geranyl diphosphate synthase large subunit Q9SBR3 Q9SBR3_MENPI Mentha piperita 3 0.7490
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7490
Geranyl diphosphate synthase large subunit Q9SBR3 Q9SBR3_MENPI Mentha piperita 3 0.7490
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7490
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7458
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7458
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7436
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7436
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7384
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7384
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial Q5HZ00 SPS3_ARATH Arabidopsis thaliana 2 0.7366
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial Q5HZ00 SPS3_ARATH Arabidopsis thaliana 2 0.7366
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7319
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7319
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7216
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7216
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7215
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7215
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7203
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7203
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7202
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7202
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7173
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7173
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7141
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7141
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7108
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7108
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7086
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7086
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7081
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7081
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7045
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7045
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7010
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7010

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