![CAS 64936-83-0 3ALPHA-HYDROXY-5BETA-CHOLAN-24-OIC ACID N-[2-SULFOETHYL]AMIDE 3-SULFATE DISODIUM SALT molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/64936-83-0.gif)
CAS RN: 64936-83-0
3ALPHA-HYDROXY-5BETA-CHOLAN-24-OIC ACID N-[2-SULFOETHYL]AMIDE 3-SULFATE DISODIUM SALT
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS64936-83-0
- Purity/Analytical Methods: >99.0%
64936-83-0 / disodium;2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-sulfonatooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
Basic Information
CAS
64936-83-0
Multi CAS
Yes
Molecular Formula
C26H43NNA2O8S2
Molecular Weight
607.700000
Exact Mass
607.222548
InChI
InChI=1S/C26H45NO8S2.2Na/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3;;/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/t17-,18-,19-,20+,21-,22+,23+,25+,26-;;/m1../s1
InChIKey
YHTVOGLKSGJIDL-RLHFEMFKSA-L
Computed Properties
Structural Parameters
Heavy atom count
39
Fraction Csp3
0.96
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
1
Molar refractivity
135.76
TPSA
152.73
LogP / Solubility
WLOGP
-2.42
MLOGP
-2.08
XLogP3
-2.42
Consensus LogP
-2.31
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
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
9
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