CAS RN: 4399-55-7
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS4399-55-7
- Purity/Analytical Methods: >99.0%
4399-55-7 / tetrasodium;3-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
Basic Information
CAS
4399-55-7
Multi CAS
Yes
Molecular Formula
C40H23N7NA4O13S4
Molecular Weight
1029.900000
Exact Mass
1028.982746
InChI
InChI=1S/C40H27N7O13S4.4Na/c41-22-8-10-25-21(16-22)17-38(64(58,59)60)39(40(25)48)47-46-35-15-14-34(28-11-9-24(20-30(28)35)61(49,50)51)45-44-33-13-12-32(26-4-1-2-5-27(26)33)43-42-23-18-31-29(37(19-23)63(55,56)57)6-3-7-36(31)62(52,53)54;;;;/h1-20,48H,41H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;/q;4*+1/p-4
InChIKey
QTTDXDAWQMDLOF-UHFFFAOYSA-J
Physical Properties
Physical Description
Liquid; Water or Solvent Wet Solid
Black powder
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
68
Aromatic heavy atom count
40
Rotatable bonds
10
H-bond acceptors
20
H-bond donors
2
Molar refractivity
226.25
TPSA
349.21
LogP / Solubility
WLOGP
-3.53
MLOGP
-3.01
XLogP3
-3.53
Consensus LogP
-3.36
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly 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)
-11.51
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
6.5
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