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Methscopolamine bromide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methscopolamine bromide
IUPAC Name: [(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide
Molecular Formula: C18H24BrNO4
SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]
Inchi: 1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12?,13-,14-,15+,16-,17+;/m1./s1
Inchi Key: CXYRUNPLKGGUJF-OZVSTBQFSA-M
Cas No: 155-41-9

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5459110
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.12
Mass (g/mol) 397.089
Molar Refractivity 29.77
Net Charge
HBD 1
HBA 4
Rt Bonds 4
Rings
TPSA 107.90
Hetero Atoms
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP
iLOGP 0.40
XLOGP3 -3.69
WLOGP -4.12
MLOGP -4.64
ESOL Log S 1.84
ESOL Solubility (mg/ml) 10200
ESOL Solubility (mol/l) 69.6
ESOL Class: esol_class Highly soluble
Ali Log S 2.01
Ali Solubility (mg/ml) 15000
Ali Solubility (mol/l) 103
Ali Class Highly soluble
Silicos-IT LogSw 0.89
Silicos-IT Solubility (mg/ml) 1140
Silicos-IT Solubility (mol/l) 7.83
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.81
Bioavailability Score 0.56
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.139
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.287
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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