CAS RN: 4196-99-0
ACID RED 66
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- Product code: starshine_CAS4196-99-0
- Purity/Analytical Methods: >99.0%
4196-99-0 / disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
Basic Information
CAS
4196-99-0
Multi CAS
Yes
Molecular Formula
C22H14N4NA2O7S2
Molecular Weight
556.500000
Exact Mass
556.009930
InChI
InChI=1S/C22H16N4O7S2.2Na/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30;;/h1-13,27H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKey
VVAVKBBTPWYADW-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
22
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
1
Molar refractivity
122.78
TPSA
184.07
LogP / Solubility
WLOGP
-0.81
MLOGP
-0.67
XLogP3
-0.81
Consensus LogP
-0.76
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
Class (SILICOS-IT)
Poorly 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)
-6.69
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
4.5
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