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CAS 299172-48-8 13C6 Glucosylsphingosine (d18:1) molecular structure lightbox
CAS RN: 299172-48-8

13C6 Glucosylsphingosine (d18:1)

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  • Product code: starshine_CAS299172-48-8
  • Purity/Analytical Methods: >99.0%
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299172-48-8 / (2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxane-3,4,5-triol

Standard CAS: 299172-48-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
299172-48-8
Multi CAS
No
Molecular Formula
C24H47NO7
Molecular Weight
467.600000
Exact Mass
467.355382
InChI
InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20+,21+,22-,23+,24+/m0/s1/i16+1,20+1,21+1,22+1,23+1,24+1
InChIKey
HHJTWTPUPVQKNA-DBGPLVPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.92
Rotatable bonds
18
H-bond acceptors
8
H-bond donors
6
Molar refractivity
123.92
TPSA
145.63

LogP / Solubility

WLOGP
1.75
MLOGP
1.57
XLogP3
3.7
Consensus LogP
2.34
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
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
No
Log Kp (skin permeation)
-4.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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