CAS RN: 164579-32-2
PantoprazoleSodiumSesquihydrate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS164579-32-2
- Purity/Analytical Methods: >99.0%
164579-32-2 / PantoprazoleSodiumSesquihydrate
Basic Information
CAS
164579-32-2
Multi CAS
No
Molecular Formula
C16H17F2N3NaO5S
Molecular Weight
424.400000
Exact Mass
424.075467
SMILES
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC.O.[Na]
InChI
InChI=1S/C16H15F2N3O4S.Na.H2O/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;/h3-7,15H,8H2,1-2H3,(H,20,21);;1H2
InChIKey
RJRBTVMZZGMTQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
99.55
TPSA
117.83
LogP / Solubility
WLOGP
1.68
MLOGP
1.5
XLogP3
1.68
Consensus LogP
1.62
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (99.1%): Harmful if swallowed [Warning Acute toxicity, oral]
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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