Details of the Drug

General Information of Drug (ID: DMBGHPE)

Drug Name
octanol
Synonyms
1-octanol; Octan-1-ol; octanol; 111-87-5; N-octanol; Capryl alcohol; Octyl alcohol; caprylic alcohol; n-Octyl alcohol; Heptyl carbinol; 1-Hydroxyoctane; Primary octyl alcohol; Alcohol C-8; n-Octan-1-ol; Octilin; Sipol L8; Alfol 8; Lorol 20; Dytol M-83; n-Caprylic alcohol; 1-Octyl alcohol; n-Heptyl carbinol; EPAL 8; octyl-alcohol; Alcohols, C6-12; N-octyl-alcohol; Octyl alcohol, normal-primary; C8 alcohol; Fatty alcohol(C8); Octyl alcohol, primary; Caswell No. 611A; Octyl alcohol (natural); FEMA Number 2800; Lorol C 8-98; n-Capryl alcohol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 130.229
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C8H18O
IUPAC Name
octan-1-ol
Canonical SMILES
CCCCCCCCO
InChI
InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
InChIKey
KBPLFHHGFOOTCA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
957
ChEBI ID
CHEBI:16188
CAS Number
111-87-5
DrugBank ID
DB12452
TTD ID
D00VJY
INTEDE ID
DR2004

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Connexin-23 (Cx23) TTDQPXA CXE1_HUMAN Inhibitor [2]
Connexin-25 (Cx25) TTZ7POK CXB7_HUMAN Inhibitor [3]
Connexin-30 (Cx30) TTAU8SJ CXB6_HUMAN Inhibitor [4]
Connexin-32 (Cx32) TTHWA40 CXB1_HUMAN Inhibitor [5]
Connexin-45 (Cx45) TTEP7OC CXG1_HUMAN Inhibitor [6]
Connexin-59 (Cx59) TTYP9NL CXA9_HUMAN Inhibitor [7]
Connexin-62 (Cx62) TTQMI2N CXA10_HUMAN Inhibitor [8]
Gap junction alpha-1 protein (GJA1) TT4F7SL CXA1_HUMAN Inhibitor [9]
Gap junction alpha-3 protein (Cx46) TTFZRG0 CXA3_HUMAN Inhibitor [10]
Gap junction alpha-4 protein (Cx37) TTQO1VY CXA4_HUMAN Inhibitor [11]
Gap junction alpha-5 protein (Cx40) TTFQKZ7 CXA5_HUMAN Inhibitor [12]
Gap junction alpha-8 protein (Cx50) TTJ7ATH CXA8_HUMAN Inhibitor [13]
Gap junction beta-2 protein (Cx26) TTRGZX3 CXB2_HUMAN Inhibitor [14]
Gap junction beta-3 protein (Cx31) TTVRQ8L CXB3_HUMAN Inhibitor [15]
Gap junction beta-4 protein (Cx30.3) TTBRDFI CXB4_HUMAN Inhibitor [16]
Gap junction beta-5 protein (Cx31.1) TTL9MHP CXB5_HUMAN Inhibitor [17]
Gap junction delta-2 protein (Cx36) TTOZAFI CXD2_HUMAN Inhibitor [18]
Gap junction delta-3 protein (Cx31.9) TT7C18W CXD3_HUMAN Inhibitor [19]
Gap junction delta-4 protein (Cx40.1) TTL07NQ CXD4_HUMAN Inhibitor [20]
Gap junction gamma-2 protein (Cx47) TTPOCAL CXG2_HUMAN Inhibitor [21]
Gap junction gamma-3 protein (Cx30.2) TTUW608 CXG3_HUMAN Inhibitor [22]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Alcohol dehydrogenase class-II (ADH4) DEOCWU3 ADH4_HUMAN Substrate [23]
Alcohol dehydrogenase class-I gamma (ADH1C) DEM1HNL ADH1G_HUMAN Substrate [23]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Alcohol dehydrogenase class-3 (ADH5) OTSO67MI ADHX_HUMAN Regulation of Drug Effects [24]
Cystic fibrosis transmembrane conductance regulator (CFTR) OT6B22QH CFTR_HUMAN Gene/Protein Processing [25]
Tumor necrosis factor (TNF) OT4IE164 TNFA_HUMAN Gene/Protein Processing [26]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4278).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 714).
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 715).
4 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 717).
5 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 723).
6 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 729).
7 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 733).
8 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 734).
9 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 728).
10 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 730).
11 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 725).
12 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 726).
13 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 732).
14 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 716).
15 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 720).
16 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 719).
17 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 721).
18 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 724).
19 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 722).
20 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 727).
21 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 731).
22 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 718).
23 Oxidation of alcohols and reduction of aldehydes derived from methyl- and dimethylpyrenes by cDNA-expressed human alcohol dehydrogenases. Toxicology. 2008 Mar 12;245(1-2):65-75.
24 Effect of pentachlorophenol and 2,6-dichloro-4-nitrophenol on the activity of cDNA-expressed human alcohol and aldehyde dehydrogenases. Toxicol Lett. 2009 Dec 15;191(2-3):360-4. doi: 10.1016/j.toxlet.2009.10.003. Epub 2009 Oct 12.
25 General anesthetic octanol and related compounds activate wild-type and delF508 cystic fibrosis chloride channels. Br J Pharmacol. 2004 Mar;141(6):905-14. doi: 10.1038/sj.bjp.0705684. Epub 2004 Feb 16.
26 Mechanistic-based non-animal assessment of eye toxicity: Inflammatory profile of human keratinocytes cells after exposure to eye damage/irritant agents. Chem Biol Interact. 2018 Aug 25;292:1-8. doi: 10.1016/j.cbi.2018.06.031. Epub 2018 Jun 25.