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
CHEMBL16188
CAS Number
111-87-5
UNII
NV1779205D
DrugBank ID
DB12452
TTD ID
D00VJY
INTEDE ID
DR2004
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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]
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.