CAS RN: 55569-61-4
3BETA-DOXYL-5ALPHA-CHOLESTANE FREE
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS55569-61-4
- Purity/Analytical Methods: >99.0%
55569-61-4 / 3BETA-DOXYL-5ALPHA-CHOLESTANE FREE
Basic Information
CAS
55569-61-4
Multi CAS
Yes
Molecular Formula
C31H54NO2
Molecular Weight
472.800000
Exact Mass
472.415455
InChI
InChI=1S/C31H54NO2/c1-21(2)9-8-10-22(3)25-13-14-26-24-12-11-23-19-31(32(33)28(4,5)20-34-31)18-17-29(23,6)27(24)15-16-30(25,26)7/h21-27H,8-20H2,1-7H3/t22-,23+,24+,25-,26+,27+,29+,30-,31?/m1/s1
InChIKey
ODDFHESUNMAHDN-LJGTUOGHSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
138.36
TPSA
32.37
LogP / Solubility
WLOGP
8.26
MLOGP
7.3
XLogP3
9.8
Consensus LogP
8.45
Log S (ESOL)
-7.65
Class (ESOL)
Insoluble
Log S (Ali)
-9.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.19
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9
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