CAS RN: 5001-72-9
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS5001-72-9
- Purity/Analytical Methods: >99.0%
5001-72-9 / disodium;4-hydroxy-7-[(5-hydroxy-6-phenyldiazenyl-7-sulfonatonaphthalen-2-yl)amino]-3-phenyldiazenylnaphthalene-2-sulfonate
Basic Information
CAS
5001-72-9
Multi CAS
Yes
Molecular Formula
C32H21N5NA2O8S2
Molecular Weight
713.700000
Exact Mass
713.062694
InChI
InChI=1S/C32H23N5O8S2.2Na/c38-31-25-13-11-23(15-19(25)17-27(46(40,41)42)29(31)36-34-21-7-3-1-4-8-21)33-24-12-14-26-20(16-24)18-28(47(43,44)45)30(32(26)39)37-35-22-9-5-2-6-10-22;;/h1-18,33,38-39H,(H,40,41,42)(H,43,44,45);;/q;2*+1/p-2
InChIKey
OYUZMQYZGSMPII-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
32
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
3
Molar refractivity
171.67
TPSA
216.33
LogP / Solubility
WLOGP
1.79
MLOGP
1.64
XLogP3
1.79
Consensus LogP
1.74
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.8
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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- Product Code: starshine_CAS5004-45-5
- Purity/Analytical method: >99.0%
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