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2,3-Heptanedione

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: 2,3-Heptanedione
IUPAC Name: heptane-2,3-dione
Molecular Formula: C7H12O2
SMILES: CCCCC(=O)C(=O)C
Inchi: 1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-5H2,1-2H3
Inchi Key: FJPGAMCQJNLTJC-UHFFFAOYSA-N
Cas No: 96-04-8

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 60983
Zinc: ZINC1663926
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 128.17
Mass (g/mol) 128.084
Molar Refractivity 36.16
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 64.00 @ 18.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 3.978
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP 1.335
iLOGP 1.96
XLOGP3 0.96
WLOGP 1.33
MLOGP 0.71
ESOL Log S -0.98
ESOL Solubility (mg/ml) 13.6
ESOL Solubility (mol/l) 0.106
ESOL Class: esol_class Very soluble
Ali Log S -1.26
Ali Solubility (mg/ml) 6.97
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -1.73
Silicos-IT Solubility (mg/ml) 2.4
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.62
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.3
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