CAS RN: 154801-30-6
“2-(2′-Hydroxytetracosaylami)-octadecane-1,3,4-triol”
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS154801-30-6
- Purity/Analytical Methods: >99.0%
154801-30-6 / (2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracosanamide
Basic Information
CAS
154801-30-6
Multi CAS
No
Molecular Formula
C42H85NO5
Molecular Weight
684.100000
Exact Mass
683.642775
SMILES
CCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40(46)42(48)43-38(37-44)41(47)39(45)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40+,41-/m0/s1
InChIKey
ZFUXWVVVWGWGPQ-QLLOZFISSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Fraction Csp3
0.98
Rotatable bonds
39
H-bond acceptors
5
H-bond donors
5
Molar refractivity
205.36
TPSA
110.02
LogP / Solubility
WLOGP
10.85
MLOGP
9.61
XLogP3
15.8
Consensus LogP
12.09
Log S (ESOL)
-8.34
Class (ESOL)
Insoluble
Log S (Ali)
-13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.79
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)
0.81
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
6
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