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Globulol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Globulol
IUPAC Name: 1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
Molecular Formula: C15H26O
SMILES: CC1CCC2C1C3C(C3(C)C)CCC2(C)O
Inchi: 1S/C15H26O/c1-9-5-6-10-12(9)13-11(14(13,2)3)7-8-15(10,4)16/h9-13,16H,5-8H2,1-4H3
Inchi Key: AYXPYQRXGNDJFU-UHFFFAOYSA-N
Cas No: 51371-47-2

Functional Group

Alcohols
Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 101716
Zinc: ZINC967547
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.37
Mass (g/mol) 222.198
Molar Refractivity 68.82
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings 3
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) 88.50 
Boiling Point (°C@760.00mm Hg) 293.00 to 294.00
Vapor Pressure (mmHg@25.00 °C) 0.000177
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.466
iLOGP 3.08
XLOGP3 3.74
WLOGP 3.47
MLOGP 3.81
ESOL Log S -3.57
ESOL Solubility (mg/ml) 0.059
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.86
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.73
Silicos-IT Solubility (mg/ml) 0.41
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.984
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.348
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