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CAS 444890-41-9 MITOQ molecular structure lightbox
CAS RN: 444890-41-9

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Batchno.20250723 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS444890-41-9
  • Purity/Analytical Methods: >99.0%
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444890-41-9 / 10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl-triphenylphosphanium

Standard CAS: 444890-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
444890-41-9
Multi CAS
No
Molecular Formula
C37H44O4P
Molecular Weight
583.700000
Exact Mass
583.297722
InChI
InChI=1S/C37H44O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26H,4-9,19-20,27-28H2,1-3H3/q+1
InChIKey
OIIMUKXVVLRCAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
175.33
TPSA
52.6

LogP / Solubility

WLOGP
7.46
MLOGP
6.61
XLogP3
9.4
Consensus LogP
7.82
Log S (ESOL)
-7.42
Class (ESOL)
Insoluble
Log S (Ali)
-9.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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