CAS RN: 222412-82-0
di(Atorvastatin-d5) CalciuM Salt
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250520 | 500μg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS222412-82-0
- Purity/Analytical Methods: >99.0%
222412-82-0 / calcium (3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Basic Information
CAS
222412-82-0
Multi CAS
No
Molecular Formula
C33H34CaFN2O5+
Molecular Weight
602.700000
Exact Mass
602.239150
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=CC=C3)C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C4=CC=C(C=C4)F)[2H])[2H].[Ca+2]
InChI
InChI=1S/C33H35FN2O5.Ca/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+2/p-1/t26-,27-;/m1./s1/i3D,5D,6D,9D,10D;
InChIKey
DYJKAHNDTTZSNX-ADFDHUHVSA-M
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
23
Fraction Csp3
0.27
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
3
Molar refractivity
160.37
TPSA
114.62
LogP / Solubility
WLOGP
4.6
MLOGP
4.09
XLogP3
4.6
Consensus LogP
4.43
Log S (ESOL)
-6.06
Class (ESOL)
Insoluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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