CAS RN: 51716-96-2
CRESYL BLUE, BRILLIANT
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS51716-96-2
- Purity/Analytical Methods: >99.0%
51716-96-2 / zinc;bis((7-amino-8-methylphenoxazin-3-ylidene)-diethylazanium);tetrachloride
Basic Information
CAS
51716-96-2
Multi CAS
Yes
Molecular Formula
C34H40CL4N6O2ZN
Molecular Weight
771.900000
Exact Mass
770.122877
InChI
InChI=1S/2C17H19N3O.4ClH.Zn/c2*1-4-20(5-2)12-6-7-14-16(9-12)21-17-10-13(18)11(3)8-15(17)19-14;;;;;/h2*6-10,18H,4-5H2,1-3H3;4*1H;/q;;;;;;+2/p-2
InChIKey
OCKKUZVCJCWWHM-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
28
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
172.26
TPSA
110.12
LogP / Solubility
WLOGP
-6.72
MLOGP
-5.84
XLogP3
-6.72
Consensus LogP
-6.43
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
0.42
Class (SILICOS-IT)
Highly 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)
-12.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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