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CAS 126313-98-2 3”-HYDROXY SIMVASTATIN molecular structure lightbox
CAS RN: 126313-98-2

3”-HYDROXY SIMVASTATIN

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS126313-98-2
  • Purity/Analytical Methods: >99.0%
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126313-98-2 / [8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-hydroxy-2,2-dimethylbutanoate

Standard CAS: 126313-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
126313-98-2
Multi CAS
No
Molecular Formula
C25H38O6
Molecular Weight
434.600000
Exact Mass
434.266839
SMILES
CC1CC(C2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O)OC(=O)C(C)(C)C(C)O
InChI
InChI=1S/C25H38O6/c1-14-10-17-7-6-15(2)20(9-8-19-12-18(27)13-22(28)30-19)23(17)21(11-14)31-24(29)25(4,5)16(3)26/h6-7,10,14-16,18-21,23,26-27H,8-9,11-13H2,1-5H3
InChIKey
MTOKLGKFIIZWRP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.76
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
116.84
TPSA
93.06

LogP / Solubility

WLOGP
3.56
MLOGP
3.16
XLogP3
3.5
Consensus LogP
3.41
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

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