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3-Heptanone

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

11876768

Gaillard I, Rouquier S, Pin JP, Mollard P, Richard S, Barnabé C, Demaille J, Giorgi D. A single olfactory receptor specifically binds a set of odorant molecules. Eur J Neurosci. 2002 Feb;15(3):409-18. doi: 10.1046/j.0953-816x.2001.01871.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.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

General Information

Common Name: 3-Heptanone
IUPAC Name: heptan-3-one
Molecular Formula: C7H14O
SMILES: CCCCC(=O)CC
Inchi: 1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
Inchi Key: NGAZZOYFWWSOGK-UHFFFAOYSA-N
Cas No: 106-35-4

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 7802
Zinc: ZINC1586745
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.19
Mass (g/mol) 114.104
Molar Refractivity 35.96
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -39
Boiling Point (°C@760.00mm Hg) 146.00 to 148.00
Vapor Pressure (mmHg@25.00 °C) 4.215
Vapor Density (Air =1) 3.93
Fraction Csp3 0.86
LogP 2.156
iLOGP 2.21
XLOGP3 1.79
WLOGP 2.16
MLOGP 1.74
ESOL Log S -1.41
ESOL Solubility (mg/ml) 4.43
ESOL Solubility (mol/l) 0.039
ESOL Class: esol_class Very soluble
Ali Log S -1.77
Ali Solubility (mg/ml) 1.95
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.17
Silicos-IT Solubility (mg/ml) 0.78
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.509
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.374
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