CAS RN: 474943-80-1
D-lactosyl–1,1′ N-lauroyl-D-erythro-sphingosine
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS474943-80-1
- Purity/Analytical Methods: >99.0%
474943-80-1 / N-[(E,2S,3R)-1-[(2R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]dodecanamide
Basic Information
CAS
474943-80-1
Multi CAS
Yes
Molecular Formula
C42H79NO13
Molecular Weight
806.100000
Exact Mass
805.555142
InChI
InChI=1S/C42H79NO13/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(46)30(43-34(47)26-24-22-20-17-12-10-8-6-4-2)29-53-41-39(52)37(50)40(33(28-45)55-41)56-42-38(51)36(49)35(48)32(27-44)54-42/h23,25,30-33,35-42,44-46,48-52H,3-22,24,26-29H2,1-2H3,(H,43,47)/b25-23+/t30-,31+,32?,33?,35-,36?,37?,38?,39?,40+,41+,42-/m0/s1
InChIKey
KNWHKVBHCLQVFX-NKNVVQMUSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Fraction Csp3
0.93
Rotatable bonds
32
H-bond acceptors
13
H-bond donors
9
Molar refractivity
212.35
TPSA
227.86
LogP / Solubility
WLOGP
3.65
MLOGP
3.29
XLogP3
7
Consensus LogP
4.65
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.77
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)
-5.04
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
10
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