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CAS 134523-01-6 ATORVASTATIN SODIUM molecular structure lightbox
CAS RN: 134523-01-6

ATORVASTATIN SODIUM

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  • Product code: starshine_CAS134523-01-6
  • Purity/Analytical Methods: >99.0%
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134523-01-6 / sodium (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

Standard CAS: 134523-01-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134523-01-6
Multi CAS
No
Molecular Formula
C33H34FN2NaO5
Molecular Weight
580.600000
Exact Mass
580.234945
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Na+]
InChI
InChI=1S/C33H35FN2O5.Na/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t26-,27-;/m1./s1
InChIKey
VVRPOCPLIUDBSA-CNZCJKERSA-M

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
23
Fraction Csp3
0.27
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
3
Molar refractivity
154.62
TPSA
114.62

LogP / Solubility

WLOGP
1.98
MLOGP
1.79
XLogP3
1.98
Consensus LogP
1.92
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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