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CAS 34722-90-2 Bromothymol Blue Sodium Salt molecular structure lightbox
CAS RN: 34722-90-2

Bromothymol Blue Sodium Salt

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  • Product code: ICTS0044
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34722-90-2 / sodium 2-[(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-(3-bromo-2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate

Standard CAS: 34722-90-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34722-90-2
Multi CAS
Yes
Molecular Formula
C27H27BR2NAO5S
Molecular Weight
646.400000
Exact Mass
645.982320
InChI
InChI=1S/C27H28Br2O5S.Na/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6;/h7-14,30H,1-6H3,(H,32,33,34);/q;+1/p-1
InChIKey
NMKFVGALBGZKGW-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
144.61
TPSA
94.5

LogP / Solubility

WLOGP
4.13
MLOGP
3.69
XLogP3
4.13
Consensus LogP
3.98
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.89
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)
-3.73

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
4

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