CAS RN: 90458-75-6
Ecamsule ·2Na
Product Availability
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9 package records5 with current stock3 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250203 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS90458-75-6
- Purity/Analytical Methods: >99.0%
90458-75-6 / disodium;[(3E)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfonatomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
Basic Information
CAS
90458-75-6
Multi CAS
Yes
Molecular Formula
C28H32NA2O8S2
Molecular Weight
606.700000
Exact Mass
606.133399
InChI
InChI=1S/C28H34O8S2.2Na/c1-25(2)21-9-11-27(25,15-37(31,32)33)23(29)19(21)13-17-5-7-18(8-6-17)14-20-22-10-12-28(24(20)30,26(22,3)4)16-38(34,35)36;;/h5-8,13-14,21-22H,9-12,15-16H2,1-4H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/b19-13-,20-14+;;
InChIKey
ABZNEHKRFLKURR-BXUPKDGBSA-L
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
8
Molar refractivity
139.41
TPSA
148.54
LogP / Solubility
WLOGP
-2.44
MLOGP
-2.1
XLogP3
-2.44
Consensus LogP
-2.33
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-8.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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