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Galaxolide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Galaxolide
IUPAC Name: 4,6,6,7,8,8-hexamethyl-1,3,4,7-tetrahydrocyclopenta[g]isochromene
Molecular Formula: C18H26O
SMILES: CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C
Inchi: 1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3
Inchi Key: ONKNPOPIGWHAQC-UHFFFAOYSA-N
Cas No: 1222-05-5

Functional Group

Pyran

Drug Likeness

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

Cross References

PubChem: 91947
Zinc: ZINC2545281
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 258.40
Mass (g/mol) 258.198
Molar Refractivity 81.39
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 3
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 19
Aromatic Heavy Atoms 6
Melting Point (°C) -5
Boiling Point (°C@760.00mm Hg) 326.3
Vapor Pressure (mmHg@25.00 °C) 0.000414
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 4.525
iLOGP 3.47
XLOGP3 5.90
WLOGP 4.37
MLOGP 4.19
ESOL Log S -5.39
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.87
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.64
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.69
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.797
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.479
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0