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CAS 992-78-9 UBIQUINOL molecular structure lightbox
CAS RN: 992-78-9

UBIQUINOL

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5 package records1 with current stock3 grade groups
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  • Product code: starshine_CAS992-78-9
  • Purity/Analytical Methods: >99.0%
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992-78-9 / 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylbenzene-1,4-diol

Standard CAS: 992-78-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
992-78-9
Multi CAS
Yes
Molecular Formula
C59H92O4
Molecular Weight
865.400000
Exact Mass
864.699561
InChI
InChI=1S/C59H92O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42,60-61H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+
InChIKey
QNTNKSLOFHEFPK-UPTCCGCDSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
31
H-bond acceptors
4
H-bond donors
2
Molar refractivity
277.67
TPSA
58.92

LogP / Solubility

WLOGP
18.47
MLOGP
16.33
XLogP3
20.2
Consensus LogP
18.33
Log S (ESOL)
-14.87
Class (ESOL)
Insoluble
Log S (Ali)
-19.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.34
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
5.12

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
4

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