CAS RN: 55-48-1
Atropine sulfate
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS55-48-1
- Purity/Analytical Methods: >99.0%
55-48-1 / bis([(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate);sulfuric acid
Basic Information
CAS
55-48-1
Multi CAS
Yes
Molecular Formula
C34H48N2O10S
Molecular Weight
676.800000
Exact Mass
676.302967
InChI
InChI=1S/2C17H23NO3.H2O4S/c2*1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4/h2*2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4)/t2*13-,14+,15?,16?;
InChIKey
HOBWAPHTEJGALG-JKCMADFCSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
4
Molar refractivity
174.09
TPSA
174.14
LogP / Solubility
WLOGP
3.21
MLOGP
2.88
XLogP3
3.21
Consensus LogP
3.1
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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