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CAS 50865-01-5 Disodium protoporphyrin IX molecular structure lightbox
CAS RN: 50865-01-5

Disodium protoporphyrin IX

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Batchno.20250208 100mg Out of stock Inquiry
  • Product code: starshine_CAS50865-01-5
  • Purity/Analytical Methods: >99.0%
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50865-01-5 / disodium;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

Standard CAS: 50865-01-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50865-01-5
Multi CAS
Yes
Molecular Formula
C34H32N4NA2O4
Molecular Weight
606.600000
Exact Mass
606.221894
InChI
InChI=1S/C34H34N4O4.2Na/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;;/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);;/q;2*+1/p-2
InChIKey
GPRXGEKBQVXWAQ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
20
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
164.12
TPSA
137.62

LogP / Solubility

WLOGP
-0.85
MLOGP
-0.7
XLogP3
-0.85
Consensus LogP
-0.8
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.03

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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