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CAS 1449248-72-9 2’’-Desethyl-2’’-vinyl Simvastatin molecular structure lightbox
CAS RN: 1449248-72-9

2’’-Desethyl-2’’-vinyl Simvastatin

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250915 2.5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1449248-72-9
  • Purity/Analytical Methods: >99.0%
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1449248-72-9 / [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbut-3-enoate

Standard CAS: 1449248-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1449248-72-9
Multi CAS
No
Molecular Formula
C25H36O5
Molecular Weight
416.500000
Exact Mass
416.256274
SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)OC(=O)C(C)(C)C=C
InChI
InChI=1S/C25H36O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h6-8,11,15-16,18-21,23,26H,1,9-10,12-14H2,2-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKey
PHAXMMMKRGSDIV-HGQWONQESA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.68
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
115.36
TPSA
72.83

LogP / Solubility

WLOGP
4.36
MLOGP
3.86
XLogP3
4.6
Consensus LogP
4.27
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.71
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

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