CAS RN: 536-13-0
kerasin
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: starshine_CAS536-13-0
- Purity/Analytical Methods: >99.0%
536-13-0 / (Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracos-15-enamide
Basic Information
CAS
536-13-0
Multi CAS
Yes
Molecular Formula
C48H91NO8
Molecular Weight
810.200000
Exact Mass
809.674469
InChI
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17-,37-35+/t41-,42+,43+,45-,46-,47+,48+/m0/s1
InChIKey
WBOZIXHPUPAOIA-JMDWBTAUSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Fraction Csp3
0.9
Rotatable bonds
40
H-bond acceptors
8
H-bond donors
6
Molar refractivity
235.03
TPSA
148.71
LogP / Solubility
WLOGP
10.28
MLOGP
9.12
XLogP3
14.7
Consensus LogP
11.37
Log S (ESOL)
-8.7
Class (ESOL)
Insoluble
Log S (Ali)
-13.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.26
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)
-0.36
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
7.5
Customers Also Viewed
-
-
-
-
-
-
Cerium(III) acetate hydrate
- CAS RN: 537-00-8
- Product Code: starshine_CAS537-00-8
- Purity/Analytical method: >99.0%
