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Linden ether

Odors

Receptor Interaction

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

General Information

Common Name: Linden ether
IUPAC Name: 3,6-dimethyl-2,4,5,7a-tetrahydro-1-benzofuran
Molecular Formula: C10H20S3
SMILES: CC1=CC2C(=C(CO2)C)CC1
Inchi: 1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,10H,3-4,6H2,1-2H3
Inchi Key: NDGVBBGSPLJJRM-UHFFFAOYSA-N
Cas No: 125811-37-2

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 21606187
Zinc: ZINC15169319
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 236.46
Mass (g/mol) 150.104
Molar Refractivity 70.84
Net Charge
HBD
HBA 0
Rt Bonds 4
Rings 2
TPSA 75.90
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 226.00 to 228.00
Vapor Pressure (mmHg@25.00 °C) 0.117
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.442
iLOGP 3.37
XLOGP3 5.04
WLOGP 4.86
MLOGP 3.52
ESOL Log S -4.22
ESOL Solubility (mg/ml) 0.014
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.38
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -2.76
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 0
PgP Substrate 0
Log Kp (cm/s) -4.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.491
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.724
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