CAS RN: 76578-90-0
3H-Indolium,2,3,3-trimethyl-5-sulfo-1-(3-sulfopropyl)-, inner salt
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260624 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS76578-90-0
- Purity/Analytical Methods: >99.0%
76578-90-0 / 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
Basic Information
CAS
76578-90-0
Multi CAS
Yes
Molecular Formula
C14H19NO6S2
Molecular Weight
361.400000
Exact Mass
361.065380
InChI
InChI=1S/C14H19NO6S2/c1-10-14(2,3)12-9-11(23(19,20)21)5-6-13(12)15(10)7-4-8-22(16,17)18/h5-6,9H,4,7-8H2,1-3H3,(H-,16,17,18,19,20,21)
InChIKey
IJNKOCJUWUUMCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
83.93
TPSA
114.58
LogP / Solubility
WLOGP
1.26
MLOGP
1.13
Consensus LogP
0.8
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-4.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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