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CAS 27647-84-3 zinc(II) tetrakis(4-carboxyphenyl)porphine molecular structure lightbox
CAS RN: 27647-84-3

zinc(II) tetrakis(4-carboxyphenyl)porphine

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  • Product code: starshine_CAS27647-84-3
  • Purity/Analytical Methods: >99.0%
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27647-84-3 / zinc;hydron;4-[10,15,20-tris(4-carboxylatophenyl)porphyrin-22,24-diid-5-yl]benzoate

Standard CAS: 27647-84-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
27647-84-3
Multi CAS
Yes
Molecular Formula
C48H25N4O8ZN-3
Molecular Weight
851.100000
Exact Mass
849.096381
InChI
InChI=1S/C48H30N4O8.Zn/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);/q;+2/p-5
InChIKey
IIEYPZOESLIZQB-UHFFFAOYSA-I

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
44
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
1
Molar refractivity
216.97
TPSA
214.5

LogP / Solubility

WLOGP
4.15
MLOGP
3.73
XLogP3
4.15
Consensus LogP
4.01
Log S (ESOL)
-7.73
Class (ESOL)
Insoluble
Log S (Ali)
-9.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.59
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)
-4.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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