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1-Oxaspiro[4.7]dodecane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1-Oxaspiro[4.7]dodecane
IUPAC Name: 1-oxaspiro[4.7]dodecane
Molecular Formula: C11H20O
SMILES: C1CCCC2(CCC1)CCCO2
Inchi: 1S/C11H20O/c1-2-4-7-11(8-5-3-1)9-6-10-12-11/h1-10H2
Inchi Key: LDUJSEBWLVYVGC-UHFFFAOYSA-N
Cas No: 62079-29-2

Functional Group

Alkanes
Spiro

Drug Likeness

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

Cross References

PubChem: 112802
Zinc: ZINC5133730
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.28
Mass (g/mol) 168.151
Molar Refractivity 51.89
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 112.00 @ 16.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.224
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.28
iLOGP 2.72
XLOGP3 3.28
WLOGP 3.28
MLOGP 2.74
ESOL Log S -2.95
ESOL Solubility (mg/ml) 0.189
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.15
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.66
Silicos-IT Solubility (mg/ml) 0.37
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 1.245
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.887
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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