CAS RN: 497155-61-0
GLUCOCEREBROSIDES
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS497155-61-0
- Purity/Analytical Methods: >99.0%
497155-61-0 / 2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
Basic Information
CAS
497155-61-0
Multi CAS
No
Molecular Formula
C40H75NO9
Molecular Weight
714.000000
Exact Mass
713.544183
InChI
InChI=1S/C40H75NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,26,28,32-38,40,42-47H,3-18,21-25,27,29-31H2,1-2H3,(H,41,48)/b20-19+,28-26+/t32-,33+,34?,35+,36+,37-,38+,40+/m0/s1
InChIKey
HOMYIYLRRDTKAA-BEYQCJBTSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Fraction Csp3
0.88
Rotatable bonds
32
H-bond acceptors
9
H-bond donors
7
Molar refractivity
199.48
TPSA
168.94
LogP / Solubility
WLOGP
6.13
MLOGP
5.46
XLogP3
9.6
Consensus LogP
7.06
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.23
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
Yes
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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