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1-Octanol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Threshold: 24 ppm 0.69 mg/cu m (Odor low) 0.69 mg/cu m (Odor high)
Evidences:

10089886

Malnic B, Hirono J, Sato T, Buck LB. Combinatorial receptor codes for odors. Cell. 1999 Mar 5;96(5):713-23. doi: 10.1016/s0092-8674(00)80581-4.

15550249

Saito H, Kubota M, Roberts RW, Chi Q, Matsunami H. RTP family members induce functional expression of mammalian odorant receptors. Cell. 2004 Nov 24;119(5):679-91. doi: 10.1016/j.cell.2004.11.021.

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

17601748

Schmiedeberg K, Shirokova E, Weber HP, Schilling B, Meyerhof W, Krautwurst D. Structural determinants of odorant recognition by the human olfactory receptors OR1A1 and OR1A2. J Struct Biol. 2007 Sep;159(3):400-12. doi: 10.1016/j.jsb.2007.04.013.

18682606

Yoshikawa K, Touhara K. Myr-Ric-8A enhances G(alpha15)-mediated Ca2+ response of vertebrate olfactory receptors. Chem Senses. 2009 Jan;34(1):15-23. doi: 10.1093/chemse/bjn047. 

19166503

Repicky SE, Luetje CW. Molecular receptive range variation among mouse odorant receptors for aliphatic carboxylic acids. J Neurochem. 2009 Apr;109(1):193-202. doi: 10.1111/j.1471-4159.2009.05925.x.

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: 1-Octanol
IUPAC Name: octan-1-ol
Molecular Formula: C8H18O
SMILES: CCCCCCCCO
Inchi: 1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
Inchi Key: KBPLFHHGFOOTCA-UHFFFAOYSA-N
Cas No: 111-87-5

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 957
Zinc: ZINC1532735
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.23
Mass (g/mol) 130.136
Molar Refractivity 41.73
Net Charge
HBD 1
HBA 1
Rt Bonds 6
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -16.00 to -15.00
Boiling Point (°C@760.00mm Hg) 194.00 to 196.00
Vapor Pressure (mmHg@25.00 °C) 0.0794
Vapor Density (Air =1) 4.5
Fraction Csp3 1.00
LogP 2.339
iLOGP 2.51
XLOGP3 3.00
WLOGP 2.34
MLOGP 2.22
ESOL Log S -2.14
ESOL Solubility (mg/ml) 0.94
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -3.09
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.49
Silicos-IT Solubility (mg/ml) 0.42
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.889
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.266
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0