CAS RN: 57774-14-8
meso-Tetrakis(4-chlorophenyl)porphyrin-Ni(II)
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS57774-14-8
- Purity/Analytical Methods: >99.0%
57774-14-8 / nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
Basic Information
CAS
57774-14-8
Multi CAS
Yes
Molecular Formula
C44H24CL4N4NI
Molecular Weight
809.200000
Exact Mass
808.007899
InChI
InChI=1S/C44H26Cl4N4.Ni/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;/h1-24,49,52H;
InChIKey
GSCAZALWBWGJQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
218.58
TPSA
53.98
LogP / Solubility
WLOGP
13.19
MLOGP
11.68
XLogP3
13.19
Consensus LogP
12.69
Log S (ESOL)
-13.52
Class (ESOL)
Insoluble
Log S (Ali)
-15.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.71
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
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- Product Code: starshine_CAS57774-36-4
- Purity/Analytical method: >99.0%
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