CAS RN: 39828-57-4
Nickel(II) tetramethoxyphenylporphyrin
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- Product code: starshine_CAS39828-57-4
- Purity/Analytical Methods: >99.0%
39828-57-4 / nickel(2+);5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
Basic Information
CAS
39828-57-4
Multi CAS
Yes
Molecular Formula
C48H36IN5O4
Molecular Weight
791.500000
Exact Mass
790.208997
InChI
InChI=1S/C48H36N4O4.Ni/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;/h5-28H,1-4H3;/q-2;+2
InChIKey
WIHHBQHMISDZOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
44
Fraction Csp3
0.08
Rotatable bonds
8
H-bond acceptors
6
Molar refractivity
224.75
TPSA
90.9
LogP / Solubility
WLOGP
10.61
MLOGP
9.41
XLogP3
10.61
Consensus LogP
10.21
Log S (ESOL)
-11.48
Class (ESOL)
Insoluble
Log S (Ali)
-13.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.01
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
