CAS RN: 68584-83-8
VINYL Q RESIN
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS68584-83-8
- Purity/Analytical Methods: >99.0%
68584-83-8 / [4,5-dihydroxy-2-[3-hydroxy-2-(2-hydroxytriaconta-15,18,21,24,27-pentaenoylamino)hexadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] icosa-11,14-dienoate
Basic Information
CAS
68584-83-8
Multi CAS
No
Molecular Formula
C72H125NO10
Molecular Weight
1164.800000
Exact Mass
1163.930349
InChI
InChI=1S/C72H125NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-35-36-38-39-41-44-47-50-53-56-59-65(76)71(80)73-63(64(75)58-55-52-49-46-43-21-18-15-12-9-6-3)62-81-72-70(69(79)68(78)66(61-74)82-72)83-67(77)60-57-54-51-48-45-42-40-37-27-25-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,24-27,29-30,32-33,55,58,63-66,68-70,72,74-76,78-79H,4-6,8-9,11-15,18,21-23,28,31,34-54,56-57,59-62H2,1-3H3,(H,73,80)
InChIKey
ZYGMNYGKOJRDKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
83
Fraction Csp3
0.75
Rotatable bonds
57
H-bond acceptors
10
H-bond donors
6
Molar refractivity
346.98
TPSA
175.01
LogP / Solubility
WLOGP
17.06
MLOGP
15.13
XLogP3
21.8
Consensus LogP
18
Log S (ESOL)
-14.05
Class (ESOL)
Insoluble
Log S (Ali)
-21.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-28.23
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)
2.29
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
8
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