CAS RN: 2475-31-2
Vat Blue 4B
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2475-31-2
- Purity/Analytical Methods: >99.0%
2475-31-2 / 5,7-dibromo-2-(5,7-dibromo-3-hydroxy-1H-indol-2-yl)indol-3-one
Basic Information
CAS
2475-31-2
Multi CAS
No
Molecular Formula
C16H6Br4N2O2
Molecular Weight
577.800000
Exact Mass
577.712180
SMILES
C1=C(C=C(C2=C1C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4Br)Br)O)Br)Br
InChI
InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21,23H
InChIKey
ZLHGTHCCYUEAIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
107.73
TPSA
65.45
LogP / Solubility
WLOGP
6.24
MLOGP
5.54
XLogP3
5.5
Consensus LogP
5.76
Log S (ESOL)
-7.75
Class (ESOL)
Insoluble
Log S (Ali)
-8.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.72
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3
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