![CAS 313223-04-0 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate monohydrate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/313223-04-0.gif)
CAS RN: 313223-04-0
3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate monohydrate
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251130 | 1g | In stock | Inquiry |
- Product code: starshine_CAS313223-04-0
- Purity/Analytical Methods: >99.0%
313223-04-0 / 3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate;dihydrate
Basic Information
CAS
313223-04-0
Multi CAS
Yes
Molecular Formula
C32H62N2O9S
Molecular Weight
650.900000
Exact Mass
650.417603
InChI
InChI=1S/C32H58N2O7S.2H2O/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36;;/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41);2*1H2/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-;;/m1../s1
InChIKey
VZEAAJYXOVMMAE-RIHCNFJWSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Fraction Csp3
0.97
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
4
Molar refractivity
168.28
TPSA
209.99
LogP / Solubility
WLOGP
1.23
MLOGP
1.14
XLogP3
1.23
Consensus LogP
1.2
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.82
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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