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CAS 31004-82-7 manganese tetraphenylporphyrin molecular structure lightbox
CAS RN: 31004-82-7

manganese tetraphenylporphyrin

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251203 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS31004-82-7
  • Purity/Analytical Methods: >99.0%
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31004-82-7 / manganese;10,12,13,23-tetraphenyl-21H-porphyrin

Standard CAS: 31004-82-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31004-82-7
Multi CAS
Yes
Molecular Formula
C44H30MnN4
Molecular Weight
669.700000
Exact Mass
669.185090
InChI
InChI=1S/C44H30N4.Mn/c1-5-13-30(14-6-1)41-39-26-25-36(47-39)28-35-22-21-33(45-35)27-34-23-24-37(46-34)29-40-42(31-15-7-2-8-16-31)43(32-17-9-3-10-18-32)44(41)48(40)38-19-11-4-12-20-38;/h1-29,45H;
InChIKey
WROLKOQPJKRCGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
200.14
TPSA
46.5

LogP / Solubility

WLOGP
11.12
MLOGP
9.84
XLogP3
11.12
Consensus LogP
10.69
Log S (ESOL)
-11.4
Class (ESOL)
Insoluble
Log S (Ali)
-13.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.72
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)
1.09

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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