Octanal - Compound Card

Octanal

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Octanal

Structure
Zoomed Structure
  • Family: Animalia - Bovidae
  • Kingdom: Animalia
  • Class: Aldehyde
    • Subclass: Octanal
Canonical Smiles CCCCCCCC=O
InChI InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChIKey NUJGJRNETVAIRJ-UHFFFAOYSA-N
Formula C8H16O
HBA 1
HBD 0
MW 128.22
Rotatable Bonds 6
TPSA 17.07
LogP 2.55
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 0.88
Exact Mass 128.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Syncerus caffer Bovidae Animalia 9970

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]
Pubchem: 454
Kegg Ligand: C01545
Chebi: 17935
Nmrshiftdb2: 20031905
Metabolights: MTBLC17935
Pdb Ligand: OYA
Bindingdb: 50028817
CPRiL: 31634

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.28
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.55
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.79

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.33
Plasma Protein Binding
14.17
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
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
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
8.91
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.48
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.36
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.47
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
3.52
Rat (Acute)
1.55
Rat (Chronic Oral)
1.73
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
167.11
Hydration Free Energy
-2.45
Log(D) at pH=7.4
2.8
Log(P)
3.0
Log S
-2.52
Log(Vapor Pressure)
-0.3
Melting Point
-22.75
pKa Acid
10.07
pKa Basic
10.53
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7735
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7735
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7720
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7720
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7682
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7682
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7600
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7600
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7589
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7589
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7588
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7588
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7566
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7566
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7562
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7562
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7554
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7554
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7533
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7533
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7531
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7531
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7486
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7486
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7466
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7466
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7421
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7421
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7416
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7416
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7404
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7404
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 2 0.7378
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase P9WNH5 HSAD_MYCTU Mycobacterium tuberculosis 2 0.7378
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7377
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7377
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7376
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7376
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7340
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7340
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7322
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7322
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7305
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7305
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7304
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7304
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7273
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7273
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7245
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7245

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