![CAS 331717-45-4 3-[(3-CholaMidopropyl)diMethylaMMonio]-1-propanesulfonate hydrate 98% molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/331717-45-4.gif)
CAS RN: 331717-45-4
3-[(3-CholaMidopropyl)diMethylaMMonio]-1-propanesulfonate hydrate 98%
Product Availability
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2 package records2 with current stock2 grade groups
- Product code: starshine_CAS331717-45-4
- Purity/Analytical Methods: >99.0%
331717-45-4 / 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;hydrate
Basic Information
CAS
331717-45-4
Multi CAS
Yes
Molecular Formula
C32H60N2O8S
Molecular Weight
632.900000
Exact Mass
632.407038
InChI
InChI=1S/C32H58N2O7S.H2O/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);1H2/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-;/m1./s1
InChIKey
SJCUTFKCLFLIFE-JWTJKVBLSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Fraction Csp3
0.97
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
4
Molar refractivity
164.67
TPSA
178.49
LogP / Solubility
WLOGP
2.06
MLOGP
1.86
XLogP3
2.06
Consensus LogP
1.99
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.92
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)
-5.12
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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