CAS RN: 6408-72-6
Disperse Violet 26
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS6408-72-6
- Purity/Analytical Methods: >99.0%
6408-72-6 / 1,4-diamino-2,3-diphenoxyanthracene-9,10-dione
Basic Information
CAS
6408-72-6
Multi CAS
No
Molecular Formula
C26H18N2O4
Molecular Weight
422.400000
Exact Mass
422.126657
InChI
InChI=1S/C26H18N2O4/c27-21-19-20(24(30)18-14-8-7-13-17(18)23(19)29)22(28)26(32-16-11-5-2-6-12-16)25(21)31-15-9-3-1-4-10-15/h1-14H,27-28H2
InChIKey
NZTGGRGGJFCKGG-UHFFFAOYSA-N
Physical Properties
Physical Description
Dry Powder
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
121.61
TPSA
104.64
LogP / Solubility
WLOGP
5.21
MLOGP
4.61
XLogP3
5.7
Consensus LogP
5.17
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-6.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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