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CAS 158021-47-7 α-Galactosylceramide molecular structure lightbox
CAS RN: 158021-47-7

α-Galactosylceramide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260107 1mg In stock Inquiry
  • Product code: ICTG0509
  • Purity/Analytical Methods: >95.0%(HPLC)
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158021-47-7 / N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexacosanamide

Standard CAS: 158021-47-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
158021-47-7
Multi CAS
No
Molecular Formula
C50H99NO9
Molecular Weight
858.300000
Exact Mass
857.731984
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45(54)51-42(41-59-50-49(58)48(57)47(56)44(40-52)60-50)46(55)43(53)38-36-34-32-30-28-16-14-12-10-8-6-4-2/h42-44,46-50,52-53,55-58H,3-41H2,1-2H3,(H,51,54)/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
InChIKey
VQFKFAKEUMHBLV-BYSUZVQFSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Fraction Csp3
0.98
Rotatable bonds
44
H-bond acceptors
9
H-bond donors
7
Molar refractivity
245.84
TPSA
168.94

LogP / Solubility

WLOGP
10.48
MLOGP
9.3
XLogP3
16
Consensus LogP
11.93
Log S (ESOL)
-8.86
Class (ESOL)
Insoluble
Log S (Ali)
-14.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.22
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)
-0.51

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 52 of 52 companies. For more detailed information, please visit ECHA C&L website.

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