CAS RN: 914805-33-7
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Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250517 | 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS914805-33-7
- Purity/Analytical Methods: >99.0%
914805-33-7 / [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-(2-morpholin-4-ylethoxy)phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate
Basic Information
CAS
914805-33-7
Multi CAS
Yes
Molecular Formula
C42H56N2O10
Molecular Weight
748.900000
Exact Mass
748.393496
InChI
InChI=1S/C42H56N2O10/c1-7-33(31-27-38(49-4)40(51-6)39(28-31)50-5)41(45)44-18-9-8-13-34(44)42(46)54-35(16-14-29-15-17-36(47-2)37(25-29)48-3)30-11-10-12-32(26-30)53-24-21-43-19-22-52-23-20-43/h10-12,15,17,25-28,33-35H,7-9,13-14,16,18-24H2,1-6H3/t33-,34-,35+/m0/s1
InChIKey
NMFHJNAPXOMSRX-PUPDPRJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
18
Fraction Csp3
0.52
Rotatable bonds
18
H-bond acceptors
11
Molar refractivity
204.38
TPSA
114.46
LogP / Solubility
WLOGP
6.23
MLOGP
5.55
XLogP3
6.4
Consensus LogP
6.06
Log S (ESOL)
-7.47
Class (ESOL)
Insoluble
Log S (Ali)
-10.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.86
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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