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CAS 463962-56-3 Simvastatin Acyl-b-D-glucuronide molecular structure lightbox
CAS RN: 463962-56-3

Simvastatin Acyl-b-D-glucuronide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250710 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS463962-56-3
  • Purity/Analytical Methods: >99.0%
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463962-56-3 / (3R,6R)-6-[(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-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Standard CAS: 463962-56-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
463962-56-3
Multi CAS
Yes
Molecular Formula
C31H48O12
Molecular Weight
612.700000
Exact Mass
612.314577
InChI
InChI=1S/C31H48O12/c1-6-31(4,5)30(40)41-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(32)13-19(33)14-22(34)42-29-26(37)24(35)25(36)27(43-29)28(38)39/h7-8,11,15-16,18-21,23-27,29,32-33,35-37H,6,9-10,12-14H2,1-5H3,(H,38,39)/t15-,16-,18+,19+,20-,21-,23-,24?,25+,26?,27?,29-/m0/s1
InChIKey
PBLYTKVVBICSHZ-AWTWTUOQSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.77
Rotatable bonds
12
H-bond acceptors
11
H-bond donors
6
Molar refractivity
151.99
TPSA
200.28

LogP / Solubility

WLOGP
1.46
MLOGP
1.33
XLogP3
2.3
Consensus LogP
1.7
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.42

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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