Methyl anisotropinium

Odors

No information available

Receptor Interaction

No receptors available

General Information

Common Name: Methyl anisotropinium
IUPAC Name: [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate
Molecular Formula: C17H32NO2+
SMILES: CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C
Inchi: 1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16?
Inchi Key: XGGHHHBGPSNXFE-XYPWUTKMSA-N
Cas No: 70642-90-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 657202
Zinc: ZINC100036830
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 266.33
Mass (g/mol) 282.243
Molar Refractivity 84.61
Net Charge 1
HBD 2
HBA 2
Rt Bonds 3
Rings 2
TPSA 40.46
Hetero Atoms 3
Heavy Atoms 20
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.11
LogP 3.516
iLOGP 2.66
XLOGP3 5.37
WLOGP 4.60
MLOGP 3.78
ESOL Log S -5.12
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.97
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.72
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.825
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 1
Ames mutagenesis 0
Acute Oral Toxicity 1.615
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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