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CAS 210980-68-0 Dehydro Simvastatin molecular structure lightbox
CAS RN: 210980-68-0

Dehydro Simvastatin

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260116 100mg In stock Shanghai Inquiry
Batchno.20250109 250mg In stock Shanghai Inquiry
Batchno.20260401 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS210980-68-0
  • Purity/Analytical Methods: >99.0%
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210980-68-0 / [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

Standard CAS: 210980-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210980-68-0
Multi CAS
No
Molecular Formula
C25H36O4
Molecular Weight
400.500000
Exact Mass
400.261360
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]3CC=CC(=O)O3)C
InChI
InChI=1S/C25H36O4/c1-6-25(4,5)24(27)29-21-15-16(2)14-18-11-10-17(3)20(23(18)21)13-12-19-8-7-9-22(26)28-19/h7,9-11,14,16-17,19-21,23H,6,8,12-13,15H2,1-5H3/t16-,17-,19-,20-,21-,23-/m0/s1
InChIKey
BIYWBTKPNWCYHM-RLSQPJRHSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.68
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
113.97
TPSA
52.6

LogP / Solubility

WLOGP
5.39
MLOGP
4.77
XLogP3
5.8
Consensus LogP
5.32
Log S (ESOL)
-5.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.46
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)
-1.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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