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Methscopolamine

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methscopolamine
IUPAC Name: [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
Molecular Formula: C18H24NO4+
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
Inchi: 1S/C18H24NO4/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/q+1/t12?,13-,14-,15+,16-,17+/m1/s1
Inchi Key: LZCOQTDXKCNBEE-XJMZPCNVSA-N
Cas No: 155-41-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 71183
Zinc: ZINC100027531 
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 318.39
Mass (g/mol) 318.171
Molar Refractivity 89.34
Net Charge
HBD 1
HBA 4
Rt Bonds 5
Rings 4
TPSA 59.06
Hetero Atoms 5
Heavy Atoms 23
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.61
LogP 1.063
iLOGP -0.59
XLOGP3 1.00
WLOGP 0.68
MLOGP -2.26
ESOL Log S -2.31
ESOL Solubility (mg/ml) 1.57
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -1.83
Ali Solubility (mg/ml) 4.72
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -3.29
Silicos-IT Solubility (mg/ml) 0.16
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -7.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding 0.366
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.596
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