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CAS 54164-50-0 NERVONIC CERAMIDE molecular structure lightbox
CAS RN: 54164-50-0

NERVONIC CERAMIDE

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  • Product code: starshine_CAS54164-50-0
  • Purity/Analytical Methods: >99.0%
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54164-50-0 / N-(1,3-dihydroxyoctadec-4-en-2-yl)tetracos-15-enamide

Standard CAS: 54164-50-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
54164-50-0
Multi CAS
Yes
Molecular Formula
C42H81NO3
Molecular Weight
648.100000
Exact Mass
647.621645
InChI
InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,40-41,44-45H,3-16,19-34,36,38-39H2,1-2H3,(H,43,46)/b18-17-,37-35+/t40-,41+/m0/s1
InChIKey
VJSBNBBOSZJDKB-KPEYJIHVSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.88
Rotatable bonds
37
H-bond acceptors
3
H-bond donors
3
Molar refractivity
202.4
TPSA
69.56

LogP / Solubility

WLOGP
12.46
MLOGP
11.02
XLogP3
16.3
Consensus LogP
13.26
Log S (ESOL)
-9.27
Class (ESOL)
Insoluble
Log S (Ali)
-13.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.65
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.17

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
5

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