CAS RN: 52665-69-7
A23187
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260508 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai, Shandong, Guangdong, Hebei | Inquiry |
- Product code: starshine_CAS52665-69-7
- Purity/Analytical Methods: >99.0%
52665-69-7 / 5-(methylamino)-2-[[3,5,9-trimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
Basic Information
CAS
52665-69-7
Multi CAS
Yes
Molecular Formula
C29H37N3O6
Molecular Weight
523.600000
Exact Mass
523.268236
InChI
InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
InChIKey
HIYAVKIYRIFSCZ-CYEMHPAKSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
14
Fraction Csp3
0.55
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
142.33
TPSA
126.68
LogP / Solubility
WLOGP
5.53
MLOGP
4.91
XLogP3
5.9
Consensus LogP
5.45
Log S (ESOL)
-6.38
Class (ESOL)
Insoluble
Log S (Ali)
-7.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.49
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)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
9.5
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