CAS RN: 171440-18-9
(R)-(+)-Rabeprazole sodium
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS171440-18-9
- Purity/Analytical Methods: >99.0%
171440-18-9 / sodium 2-[(R)-[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methylsulfinyl]benzimidazol-1-ide
Basic Information
CAS
171440-18-9
Multi CAS
No
Molecular Formula
C18H20N3NaO3S
Molecular Weight
381.400000
Exact Mass
381.112307
SMILES
CC1=C(C=CN=C1C[S@@](=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]
InChI
InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1/t25-;/m1./s1
InChIKey
KRCQSTCYZUOBHN-VQIWEWKSSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
5
Molar refractivity
96.14
TPSA
75.41
LogP / Solubility
WLOGP
-0.38
MLOGP
-0.31
XLogP3
-0.38
Consensus LogP
-0.36
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-5.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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