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CAS 887196-30-7 3-Oxo Atorvastatin molecular structure lightbox
CAS RN: 887196-30-7

3-Oxo Atorvastatin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS887196-30-7
  • Purity/Analytical Methods: >99.0%
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887196-30-7 / (5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid

Standard CAS: 887196-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
887196-30-7
Multi CAS
No
Molecular Formula
C33FH33N2O5
Molecular Weight
556.600000
Exact Mass
556.237350
InChI
InChI=1S/C33H33FN2O5/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/h3-16,21,26,37H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-/m1/s1
InChIKey
JVFCMPKBFPIOON-AREMUKBSSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
23
Fraction Csp3
0.24
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
3
Molar refractivity
156.25
TPSA
108.63

LogP / Solubility

WLOGP
6.52
MLOGP
5.78
XLogP3
5.1
Consensus LogP
5.8
Log S (ESOL)
-7.02
Class (ESOL)
Insoluble
Log S (Ali)
-8.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.13
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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