OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Hexane

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Evidences:

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.

General Information

Common Name: Hexane
IUPAC Name: hexane
Molecular Formula: C6H14
SMILES: CCCCCC
Inchi: 1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
Inchi Key: VLKZOEOYAKHREP-UHFFFAOYSA-N
Cas No: 110-54-3

Functional Group

Alkanes

Drug Likeness

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

Cross References

PubChem: 8058
Zinc: ZINC1532209
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.18
Mass (g/mol) 86.11
Molar Refractivity 30.96
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 68.00 to 69.00
Boiling Point (°C@760.00mm Hg) 68.7
Vapor Pressure (mmHg@25.00 °C) 151
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.587
iLOGP 2.35
XLOGP3 3.90
WLOGP 2.59
MLOGP 3.52
ESOL Log S -2.63
ESOL Solubility (mg/ml) 0.2
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.60
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.17
Silicos-IT Solubility (mg/ml) 0.59
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.061
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.348
Carcinogenicity (Binary) 1
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