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CAS 145576-25-6 ACETYLSIMVASTATIN molecular structure lightbox
CAS RN: 145576-25-6

ACETYLSIMVASTATIN

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4 package records3 with current stock1 grade group
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Batchno.20250907 10mg In stock Inquiry
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  • Product code: starshine_CAS145576-25-6
  • Purity/Analytical Methods: >99.0%
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145576-25-6 / [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-acetyloxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

Standard CAS: 145576-25-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
145576-25-6
Multi CAS
No
Molecular Formula
C27H40O6
Molecular Weight
460.600000
Exact Mass
460.282489
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]3C[C@H](CC(=O)O3)OC(=O)C)C
InChI
InChI=1S/C27H40O6/c1-7-27(5,6)26(30)33-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-20-14-21(31-18(4)28)15-24(29)32-20/h8-9,12,16-17,20-23,25H,7,10-11,13-15H2,1-6H3/t16-,17-,20+,21+,22-,23-,25-/m0/s1
InChIKey
OHVWRJDVJRNCPE-BIKFJBPRSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Fraction Csp3
0.74
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
125
TPSA
78.9

LogP / Solubility

WLOGP
5.16
MLOGP
4.57
XLogP3
5.3
Consensus LogP
5.01
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.77
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H361d (50%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P317, P318, P330, P405, and P501

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