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CAS 6063-36-1 (2S, 3R)-2-LIGNOCEROYLAMINOOCTADECANE-1,3-DIOL molecular structure lightbox
CAS RN: 6063-36-1

(2S, 3R)-2-LIGNOCEROYLAMINOOCTADECANE-1,3-DIOL

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Batchno.20251004 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS6063-36-1
  • Purity/Analytical Methods: >99.0%
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6063-36-1 / N-(1,3-dihydroxyoctadecan-2-yl)tetracosanamide

Standard CAS: 6063-36-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6063-36-1
Multi CAS
Yes
Molecular Formula
C42H85NO3
Molecular Weight
652.100000
Exact Mass
651.652946
InChI
InChI=1S/C42H85NO3/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/h40-41,44-45H,3-39H2,1-2H3,(H,43,46)/t40-,41+/m0/s1
InChIKey
BPLYVSYSBPLDOA-WVILEFPPSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.98
Rotatable bonds
39
H-bond acceptors
3
H-bond donors
3
Molar refractivity
202.58
TPSA
69.56

LogP / Solubility

WLOGP
12.91
MLOGP
11.41
XLogP3
17.7
Consensus LogP
14.01
Log S (ESOL)
-9.44
Class (ESOL)
Insoluble
Log S (Ali)
-14.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.29
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)
2.47

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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