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CAS 121009-77-6 simvastatin acid molecular structure lightbox
CAS RN: 121009-77-6

simvastatin acid

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Batchno.20250303 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS121009-77-6
  • Purity/Analytical Methods: >99.0%
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121009-77-6 / (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-dihydroxyheptanoic acid

7-{8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid | SCHEMBL3694911 | DTXSID00869659

Standard CAS: 121009-77-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
121009-77-6
Multi CAS
Yes
Molecular Formula
C25H40O6
Molecular Weight
436.600000
Exact Mass
436.282489
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](C[C@H](CC(=O)O)O)O)C
InChI
InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
InChIKey
XWLXKKNPFMNSFA-HGQWONQESA-N
Synonyms
7-{8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl}-3,5-dihydroxyheptanoic acid SCHEMBL3694911 DTXSID00869659 1-Naphthaleneheptanoic acid, 8-(2,2-dimethyl-1-oxobutoxy)-1,2,6,7,8,8a-hexahydro-?,?-dihydroxy-2,6-dimethyl-, (?R,?R,1S,2S,6R,8S,8aR)-

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.76
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
3
Molar refractivity
119.22
TPSA
104.06

LogP / Solubility

WLOGP
4.11
MLOGP
3.64
XLogP3
3.9
Consensus LogP
3.88
Log S (ESOL)
-4.47
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

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

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