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Theaspirane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Theaspirane
IUPAC Name: 2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-ene
Molecular Formula: C13H22O
SMILES: CC1CCC2(O1)C(=CCCC2(C)C)C
Inchi: 1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3
Inchi Key: GYUZHTWCNKINPY-UHFFFAOYSA-N
Cas No: 36431-72-8

Functional Group

Alkene
Spiro

Drug Likeness

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

Cross References

PubChem: 61953
Zinc: ZINC1850501 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.31
Mass (g/mol) 194.167
Molar Refractivity 60.77
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 274.00 to 275.00
Vapor Pressure (mmHg@25.00 °C) 0.028
Vapor Density (Air =1) 6.6
Fraction Csp3 0.85
LogP 3.69
iLOGP 2.95
XLOGP3 3.01
WLOGP 3.69
MLOGP 3.15
ESOL Log S -2.94
ESOL Solubility (mg/ml) 0.223
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.87
Ali Solubility (mg/ml) 0.26
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.17
Silicos-IT Solubility (mg/ml) 0.13
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) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.055
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.759
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