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CAS 581772-29-4 Atorvastatin Acetonide molecular structure lightbox
CAS RN: 581772-29-4

Atorvastatin Acetonide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 10mg / 25mg / 100mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS581772-29-4
  • Purity/Analytical Methods: >99.0%
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581772-29-4 / 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

Standard CAS: 581772-29-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
581772-29-4
Multi CAS
Yes
Molecular Formula
C36FH39N2O5
Molecular Weight
598.700000
Exact Mass
598.284301
InChI
InChI=1S/C36H39FN2O5/c1-23(2)33-32(35(42)38-27-13-9-6-10-14-27)31(24-11-7-5-8-12-24)34(25-15-17-26(37)18-16-25)39(33)20-19-28-21-29(22-30(40)41)44-36(3,4)43-28/h5-18,23,28-29H,19-22H2,1-4H3,(H,38,42)(H,40,41)/t28-,29-/m1/s1
InChIKey
YFMKJVDVNPLQFO-FQLXRVMXSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
23
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
169.06
TPSA
89.79

LogP / Solubility

WLOGP
8.11
MLOGP
7.19
XLogP3
6.5
Consensus LogP
7.27
Log S (ESOL)
-8.39
Class (ESOL)
Insoluble
Log S (Ali)
-10.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

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