CAS RN: 2870-71-5
ATROPINE METHYL BROMIDE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS2870-71-5
- Purity/Analytical Methods: >99.0%
2870-71-5 / (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate bromide
Basic Information
CAS
2870-71-5
Multi CAS
Yes
Molecular Formula
C18H26BrNO3
Molecular Weight
384.300000
Exact Mass
383.109610
InChI
InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1
InChIKey
XMLNCADGRIEXPK-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
84.3
TPSA
46.53
LogP / Solubility
WLOGP
-0.92
MLOGP
-0.79
XLogP3
-0.92
Consensus LogP
-0.88
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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