CAS RN: 1821370-28-8
MitoPQ
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7 package records6 with current stock2 grade groups
- Product code: starshine_CAS1821370-28-8
- Purity/Analytical Methods: >99.0%
1821370-28-8 / 10-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]decyl-triphenylphosphanium triiodide
Basic Information
CAS
1821370-28-8
Multi CAS
No
Molecular Formula
C39H46I3N2P
Molecular Weight
954.500000
Exact Mass
954.053300
SMILES
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)CCCCCCCCCC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5.[I-].[I-].[I-]
InChI
InChI=1S/C39H46N2P.3HI/c1-40-30-25-35(26-31-40)36-27-32-41(33-28-36)29-17-6-4-2-3-5-7-18-34-42(37-19-11-8-12-20-37,38-21-13-9-14-22-38)39-23-15-10-16-24-39;;;/h8-16,19-28,30-33H,2-7,17-18,29,34H2,1H3;3*1H/q+3;;;/p-3
InChIKey
AOZZGHKENAZYTD-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
30
Fraction Csp3
0.28
Rotatable bonds
15
H-bond acceptors
3
Molar refractivity
180.2
TPSA
7.76
LogP / Solubility
WLOGP
-1.41
MLOGP
-1.15
XLogP3
-1.41
Consensus LogP
-1.32
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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