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CAS 101314-97-0 SIMVASTATIN, SODIUM SALT molecular structure lightbox
CAS RN: 101314-97-0

SIMVASTATIN, SODIUM SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250430 5mg / 10mg / 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS101314-97-0
  • Purity/Analytical Methods: >99.0%
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101314-97-0 / sodium (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

Tenivastatin sodium | Simvastatin, Sodium Salt | UNII-2L6JSY5YGL

Standard CAS: 101314-97-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
101314-97-0
Multi CAS
Yes
Molecular Formula
C25H39NaO6
Molecular Weight
458.600000
Exact Mass
458.264433
SMILES
CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C.[Na+]
InChI
InChI=1S/C25H40O6.Na/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29;/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29);/q;+1/p-1/t15-,16-,18+,19+,20-,21-,23-;/m0./s1
InChIKey
RLWRROYWKHUVKF-OKDJMAGBSA-M
Synonyms
Tenivastatin sodium Simvastatin, Sodium Salt UNII-2L6JSY5YGL 2L6JSY5YGL J428.165I

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.76
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
116.59
TPSA
106.89

LogP / Solubility

WLOGP
-0.22
MLOGP
-0.17
XLogP3
-0.22
Consensus LogP
-0.2
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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