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CAS 21393-64-6 manganese protoporphyrin molecular structure lightbox
CAS RN: 21393-64-6

manganese protoporphyrin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260624 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS21393-64-6
  • Purity/Analytical Methods: >99.0%
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21393-64-6 / 3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate;hydron;manganese(2+)

Standard CAS: 21393-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21393-64-6
Multi CAS
No
Molecular Formula
C34H32MnN4O4
Molecular Weight
615.600000
Exact Mass
615.180399
SMILES
[H+].[H+].CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C)CCC(=O)[O-])CCC(=O)[O-].[Mn+2]
InChI
InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2
InChIKey
SBXNMKFZHGWYBY-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
20
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
162.66
TPSA
134.24

LogP / Solubility

WLOGP
4.01
MLOGP
3.58
XLogP3
4.01
Consensus LogP
3.87
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
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)
-3.63

Drug-likeness / Medicinal Chemistry

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

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