CAS RN: 85261-19-4
MEGA-9
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS85261-19-4
- Purity/Analytical Methods: >99.0%
85261-19-4 / N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]nonanamide
Basic Information
CAS
85261-19-4
Multi CAS
Yes
Molecular Formula
C16H33NO6
Molecular Weight
335.440000
Exact Mass
335.230788
InChI
InChI=1S/C16H33NO6/c1-3-4-5-6-7-8-9-14(21)17(2)10-12(19)15(22)16(23)13(20)11-18/h12-13,15-16,18-20,22-23H,3-11H2,1-2H3/t12-,13+,15+,16+/m0/s1
InChIKey
GCRLIVCNZWDCDE-SJXGUFTOSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.94
Rotatable bonds
13
H-bond acceptors
6
H-bond donors
5
Molar refractivity
86.74
TPSA
121.46
LogP / Solubility
WLOGP
-0.37
MLOGP
-0.31
XLogP3
0.1
Consensus LogP
-0.19
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-5.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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