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Octanol
- Family: Plantae - Burseraceae
- Kingdom: Plantae
- Class: Alcohol
Canonical Smiles | CCCCCCCCO |
---|---|
InChI | InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3 |
InChIKey | KBPLFHHGFOOTCA-UHFFFAOYSA-N |
Formula | C8H18O |
HBA | 1 |
HBD | 1 |
MW | 130.23 |
Rotatable Bonds | 6 |
TPSA | 20.23 |
LogP | 2.34 |
Number Rings | 0 |
Number Aromatic Rings | 0 |
Heavy Atom Count | 9 |
Formal Charge | 0 |
Fraction CSP3 | 1.0 |
Exact Mass | 130.14 |
Number of Lipinski Rule Violations | 0 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Launaea resedifolia | Asteraceae | Plantae | 43198 |
2 | Boswellia species | Burseraceae | Plantae | 173701 |
Showing of synonyms
Octanol
1-octanol
Octan-1-ol
N-octanol
Octyl alcohol
Capryl alcohol
Caprylic alcohol
Alcohol C-8
N-Caprylic alcohol
1-Octyl alcohol
C8 alcohol
Octyl alcohol, normal-primary
Octyl alcohol, primary
Caswell No. 611A
N-Capryl alcohol
Octyl alcohol (natural)
FEMA Number 2800
Alcohol C8
NSC 9823
CCRIS 9099
HSDB 700
Caprylyl alcohol
2-Capryl alcohol
1-n-octanol
EINECS 203-917-6
Lorol C8
EPA Pesticide Chemical Code 079037
Octanol-(1)
DTXSID7021940
UNII-NV1779205D
CHEBI:16188
AI3-02169
ALFOL 8 ALCOHOL
2-Octanol ~99%
NSC-9823
1-OCTANOL [FHFI]
1-OCTANOL [HSDB]
1-OCTANOL [MI]
Octan-2-ol 98+ %
Octyl alcohol normal-primary
OCTYL ALCOHOL [FCC]
KALCOHL-0898
NACOL 8-99 ALCOHOL
DTXCID101940
N-OCTYL ALCOHOL, PRIMARY
EC 203-917-6
CO-898
220713-26-8
Octyl alcohol (n)
Oktylalkohol
NOctanol
Oktanol
1Hydroxyoctane
NOctyl alcohol
NOctan1ol
NCaprylic alcohol
HEPTYLCARBINOL
Dytol M83
Octyl alcohol, normalprimary
CAPRYLYL ALCOHOL [INCI]
CHEBI:37868
USEPA/OPP Pesticide Code: 079037
249-405-6
606-925-1
29063-28-3
Inchi=1/c8h18o/c1-2-3-4-5-6-7-8-9/h9h,2-8h2,1h
Kbplfhhgfootca-uhfffaoysa-n
Un1993
111-87-5
N-Octyl alcohol
Heptyl carbinol
1-Hydroxyoctane
Primary octyl alcohol
N-Octan-1-ol
Octilin
Alfol 8
Sipol L8
Lorol 20
Dytol M-83
N-Heptyl carbinol
EPAL 8
Octyl-alcohol
N-octyl-alcohol
Lorol C 8-98
FEMA No. 2800
1-Oktanol
MFCD00002988
Prim-n-octyl alcohol
Emery 3322
Emery 3324
1-OCTANOL-1,1-D2
NV1779205D
CAS-111-87-5
Octanol (all isomers)
Octylalcohol
1-Octanol (Standard)
Bmse000970
Bmse000980
SCHEMBL8822
WLN: Q8
MLS001055318
CHEMBL26215
1-Octanol, analytical standard
GTPL4278
BDBM22606
1-Octanol, anhydrous, >=99%
NSC9823
HMS3039O07
1-Octanol, for HPLC, >=99%
AAA11187
HY-W032013R
1-Octanol, ACS reagent, >=99%
1-Octanol, ReagentPlus(R), 99%
Tox21_201373
Tox21_300096
C0045
LMFA05000130
STL264193
1-Octanol, >=98%, FCC, FG
1-Octanol, natural, >=98%, FCC
AKOS000120100
DB12452
HY-W032013
NCGC00091003-01
NCGC00091003-02
NCGC00091003-03
NCGC00091003-04
NCGC00091003-05
NCGC00254099-01
NCGC00258924-01
BP-21329
DA-59946
LS-13539
SMR000673567
1-Octanol, puriss., >=99.5% (GC)
1-Octanol, SAJ first grade, >=75.0%
1-Octanol, JIS special grade, >=98.0%
CS-0076037
NS00010163
O0036
O0212
EN300-19311
C00756
1-Octanol, ACS spectrophotometric grade, >=99%
Q161666
1-Octanol [for Determining Partition Coefficients]
BRD-K09338665-001-07-1
F0001-0248
Z104473500
958E4752-AAC3-4F72-A0BF-02D95F9E8071
- Zellagui A, Gherraf N, et al. (2012). Chemical composition and antibacterial activity of the essential oils from Launaea resedifolia L.. Organic and Medicinal Chemistry Letters,2012,2(1),2. [View] [PubMed]
- Melese A, Dagne E. (2007). Phytochemical investigation of the resins of Boswellia species collected from Kebtele area in Agew-Awi (Gojjam). M.Sc. Thesis, Addis Ababa University, Ethiopia, 2007. [View] [PubMed]
Pubchem:
957
Cas:
220713-26-8
Zinc:
ZINC000001532735
Kegg Ligand:
C00756
Chebi:
16188
Nmrshiftdb2:
10008666
Metabolights:
MTBLC16188
Chembl:
CHEMBL26215
Comptox:
DTXSID7021940
Drugbank:
DB12452
Pdb Ligand:
OC9
CPRiL:
1132
No scaffolds available.
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -4.4
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.28
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.2
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.45
- Plasma Protein Binding
- 20.28
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- 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
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.03
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.85
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.93
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.41
- 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
- 3.39
- Rat (Acute)
- 1.64
- Rat (Chronic Oral)
- 2.01
- Fathead Minnow
- 3.38
- 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
- 195.41
- Hydration Free Energy
- -3.93
- Log(D) at pH=7.4
- 2.46
- Log(P)
- 3.03
- Log S
- -2.44
- Log(Vapor Pressure)
- -1.14
- Melting Point
- -14.79
- pKa Acid
- 13.17
- pKa Basic
- 7.44
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7611 |
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial | Q0QF01 | SDHA_PIG | Sus scrofa | 2 | 0.7611 |
Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7587 |
Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7587 |
Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7357 |
Methionine aminopeptidase 1 | P53582 | MAP11_HUMAN | Homo sapiens | 2 | 0.7357 |
Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7338 |
Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7338 |
Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7313 |
Genome polyprotein | O92972 | POLG_HCVJ4 | Hepatitis C virus genotype 1b | 2 | 0.7313 |
Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7291 |
Abscisic acid receptor PYL9 | Q84MC7 | PYL9_ARATH | Arabidopsis thaliana | 2 | 0.7291 |
Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7281 |
Abscisic acid receptor PYL2 | O80992 | PYL2_ARATH | Arabidopsis thaliana | 2 | 0.7281 |
11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7266 |
11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7266 |
Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7256 |
Methionine aminopeptidase 2 | P9WK19 | MAP12_MYCTU | Mycobacterium tuberculosis | 2 | 0.7256 |
Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7199 |
Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7199 |
Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7086 |
Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7086 |
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7038 |
4,5:9,10-diseco-3-hydroxy-5,9,17-trioxoandrosta-1(10),2-diene-4-oate hydrolase | P9WNH5 | HSAD_MYCTU | Mycobacterium tuberculosis | 2 | 0.7038 |
Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7029 |
Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7029 |