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(+)-bicyclogermacrene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (+)-bicyclogermacrene
IUPAC Name: (1S,2Z,6Z,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
Molecular Formula: C57H104O9
SMILES: C/C/1=C/CC/C(=C[C@H]2[C@H](C2(C)C)CC1)/C
Inchi: 1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6-,12-10-/t13-,14+/m1/s1
Inchi Key: VPDZRSSKICPUEY-GQRSATBHSA-N
Cas No: 24703-35-3

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 1
Egan Violations 2
Muegge Violations 3

Cross References

PubChem: 13894533
Zinc: ZINC100826334
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 933.43
Mass (g/mol) 204.188
Molar Refractivity 282.03
Net Charge
HBD 3
HBA 9
Rt Bonds 53
Rings 2
TPSA 139.59
Hetero Atoms 0
Heavy Atoms 66
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 267.00 to 268.00
Vapor Pressure (mmHg@25.00 °C) 0.013
Vapor Density (Air =1)
Fraction Csp3 0.84
LogP 4.725
iLOGP 10.39
XLOGP3 17.81
WLOGP 15.01
MLOGP 7.12
ESOL Log S -13.35
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -20.96
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -14.62
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Insoluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) 0.65
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.885
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.054
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
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