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CAS 5522-66-7 Protoporphyrin IX dimethyl ester molecular structure lightbox
CAS RN: 5522-66-7

Protoporphyrin IX dimethyl ester

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260502 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20250610 1g In stock Shanghai Inquiry
Batchno.20250410 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS5522-66-7
  • Purity/Analytical Methods: >99.0%
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5522-66-7 / methyl 3-[8,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

Standard CAS: 5522-66-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5522-66-7
Multi CAS
Yes
Molecular Formula
C36H38N4O4
Molecular Weight
590.700000
Exact Mass
590.289306
InChI
InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37-38H,1-2,11-14H2,3-8H3
InChIKey
LQBPATQBTSBIIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
20
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
178.13
TPSA
109.96

LogP / Solubility

WLOGP
7.99
MLOGP
7.07
XLogP3
5.3
Consensus LogP
6.79
Log S (ESOL)
-8.34
Class (ESOL)
Insoluble
Log S (Ali)
-10.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.09
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)
-0.65

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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