CAS RN: 67763-24-0
Bromocresol Green Sodium Salt
Product Availability
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4 package records1 with current stock1 grade group
- Product code: ICTS0041
- Purity/Analytical Methods: >95.0%(T)(HPLC)
67763-24-0 / sodium 2-[(E)-(3,5-dibromo-4-hydroxy-2-methylphenyl)-(3,5-dibromo-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
Basic Information
CAS
67763-24-0
Multi CAS
Yes
Molecular Formula
C21H13BR4NAO5S
Molecular Weight
720.000000
Exact Mass
719.707390
InChI
InChI=1S/C21H14Br4O5S.Na/c1-9-12(7-14(22)20(26)18(9)24)17(11-5-3-4-6-16(11)31(28,29)30)13-8-15(23)21(27)19(25)10(13)2;/h3-8,26H,1-2H3,(H,28,29,30);/q;+1/p-1/b17-13-;
InChIKey
PZBRPDUUWGYUTE-VSORCOHTSA-M
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
132.31
TPSA
94.5
LogP / Solubility
WLOGP
3.47
MLOGP
3.11
XLogP3
3.47
Consensus LogP
3.35
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-7.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
