CAS RN: 1002347-71-8
SIMVASTATIN-D6
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS1002347-71-8
- Purity/Analytical Methods: >99.0%
1002347-71-8 / [(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-bis(trideuteriomethyl)butanoate
Simvastatin-d6 | (+)-Simvastatin-d6 | [(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-bis(trideuteriomethyl)butanoate
Basic Information
CAS
1002347-71-8
Multi CAS
Yes
Molecular Formula
C25H38O5
Molecular Weight
424.600000
Exact Mass
424.309585
SMILES
[2H]C([2H])([2H])C(CC)(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)O)C)C([2H])([2H])[2H]
InChI
InChI=1S/C25H38O5/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/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18+,19+,20-,21-,23-/m0/s1/i4D3,5D3
InChIKey
RYMZZMVNJRMUDD-QDGXURMLSA-N
Synonyms
Simvastatin-d6
(+)-Simvastatin-d6
[(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-bis(trideuteriomethyl)butanoate
C25H38O5
DTXSID601352715
Computed Properties
Structural Parameters
Heavy atom count
30
Fraction Csp3
0.76
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
115.45
TPSA
72.83
LogP / Solubility
WLOGP
4.59
MLOGP
4.06
XLogP3
4.7
Consensus LogP
4.45
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.91
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)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
Customers Also Viewed
-
![CAS 1002355-67-0 1-Boc-4-(Benzo[d]isothiazol-3-yl-methyl-amino)-piperidine molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
1-Boc-4-(Benzo[d]isothiazol-3-yl-methyl-amino)-piperidine
- CAS RN: 1002355-67-0
- Product Code: starshine_CAS1002355-67-0
- Purity/Analytical method: >99.0%
-
Ethyl 7-(Trifluoromethyl)-1-benzothiophene-2-carboxylate
- CAS RN: 1002355-89-6
- Product Code: SSC-000666
-
(R)-4-CYANO-THIAZOLIDINE-3-CARBOXYLIC ACID TERT-BUTYL ESTER
- CAS RN: 1002355-91-0
- Product Code: SSC-000667
-
-
-
(R)-tert-Butyl 3-(bromomethyl)piperidine-1-carboxylate
- CAS RN: 1002359-91-2
- Product Code: SSC-000671
![CAS 1002355-67-0 1-Boc-4-(Benzo[d]isothiazol-3-yl-methyl-amino)-piperidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1002355-67-0.gif)
