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CAS 68938-72-7 MESOPORPHYRIN IX DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 68938-72-7

MESOPORPHYRIN IX DIHYDROCHLORIDE

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  • Product code: starshine_CAS68938-72-7
  • Purity/Analytical Methods: >99.0%
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68938-72-7 / 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydrochloride

Standard CAS: 68938-72-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68938-72-7
Multi CAS
Yes
Molecular Formula
C34H39CLN4O4
Molecular Weight
603.100000
Exact Mass
602.265983
InChI
InChI=1S/C34H38N4O4.2ClH/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;;/h13-16,35-36H,7-12H2,1-6H3,(H,39,40)(H,41,42);2*1H
InChIKey
YUIUEEROGVTICN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
20
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
175.19
TPSA
131.96

LogP / Solubility

WLOGP
8.07
MLOGP
7.15
XLogP3
8.07
Consensus LogP
7.76
Log S (ESOL)
-8.48
Class (ESOL)
Insoluble
Log S (Ali)
-10.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.67

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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