CAS RN: 114606-56-3
SDZ MKS 492
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251108 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS114606-56-3
- Purity/Analytical Methods: >99.0%
114606-56-3 / 8-[[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
Sdz mks 492 | Sdz mks-492 | 1H-Purine-2,6-dione, 8-((1-(3,4-dimethoxyphenyl)-2-hydroxyethyl)amino)-3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl-, (R)-
Basic Information
CAS
114606-56-3
Multi CAS
Yes
Molecular Formula
C20H27N5O6
Molecular Weight
433.500000
Exact Mass
433.196134
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N[C@@H](CO)C3=CC(=C(C=C3)OC)OC)CCOC
InChI
InChI=1S/C20H27N5O6/c1-23-17-16(18(27)24(2)20(23)28)25(8-9-29-3)19(22-17)21-13(11-26)12-6-7-14(30-4)15(10-12)31-5/h6-7,10,13,26H,8-9,11H2,1-5H3,(H,21,22)/t13-/m0/s1
InChIKey
VZLFAVFWNOZVFM-ZDUSSCGKSA-N
Synonyms
Sdz mks 492
Sdz mks-492
1H-Purine-2,6-dione, 8-((1-(3,4-dimethoxyphenyl)-2-hydroxyethyl)amino)-3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl-, (R)-
RefChem:182097
SDZ-MKS 492
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
2
Molar refractivity
115.09
TPSA
121.77
LogP / Solubility
WLOGP
0.24
MLOGP
0.24
XLogP3
0.5
Consensus LogP
0.33
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
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
No
Log Kp (skin permeation)
-5.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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