CAS RN: 55266-18-7
Mn(III) Meso-Tetra (4-carboxyphenyl) porphine chloride
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- Product code: starshine_CAS55266-18-7
- Purity/Analytical Methods: >99.0%
55266-18-7 / manganese(3+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid;chloride
Basic Information
CAS
55266-18-7
Multi CAS
Yes
Molecular Formula
C48H28CLMNN4O8
Molecular Weight
879.100000
Exact Mass
878.097610
InChI
InChI=1S/C48H30N4O8.ClH.Mn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);1H;/q;;+3/p-3
InChIKey
XHVDAQLNUQLQKW-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
44
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
226.38
TPSA
203.18
LogP / Solubility
WLOGP
6.38
MLOGP
5.69
XLogP3
6.38
Consensus LogP
6.15
Log S (ESOL)
-9.3
Class (ESOL)
Insoluble
Log S (Ali)
-11.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10
