CAS RN: 52746-49-3
BATHOPHENANTHROLINEDISULFONIC ACID DISODIUM SALT TRIHYDRATE
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5 package records2 with current stock2 grade groups
- Product code: starshine_CAS52746-49-3
- Purity/Analytical Methods: >99.0%
52746-49-3 / disodium;4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate
Basic Information
CAS
52746-49-3
Multi CAS
Yes
Molecular Formula
C24H14N2NA2O6S2
Molecular Weight
536.500000
Exact Mass
536.008867
InChI
InChI=1S/C24H16N2O6S2.2Na/c27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
InChIKey
PCNDSIWXTYFWIA-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
26
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
123.84
TPSA
140.18
LogP / Solubility
WLOGP
-2.07
MLOGP
-1.78
XLogP3
-2.07
Consensus LogP
-1.97
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
Soluble
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)
-7.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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- Purity/Analytical method: >99.0%
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