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Octane

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Threshold: 4ppm
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: Octane
IUPAC Name: heptane
Molecular Formula: C7H16
SMILES: CCCCCCC
Inchi: 1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
Inchi Key: IMNFDUFMRHMDMM-UHFFFAOYSA-N
Cas No: 111-65-9

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: 356
Zinc: ZINC1529191 (Octane)
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.20
Mass (g/mol) 100.125
Molar Refractivity 35.76
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -57.00 to -56.00
Boiling Point (°C@760.00mm Hg) 125.00 to 126.00
Vapor Pressure (mmHg@25.00 °C) 14.157
Vapor Density (Air =1) 3.9
Fraction Csp3 1.00
LogP 3.367
iLOGP 2.65
XLOGP3 4.66
WLOGP 2.98
MLOGP 3.87
ESOL Log S -3.13
ESOL Solubility (mg/ml) 0.074
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.39
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.60
Silicos-IT Solubility (mg/ml) 0.25
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.993
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.391
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