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CAS 69477-27-6 COPROPORPHYRIN I DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 69477-27-6

COPROPORPHYRIN I DIHYDROCHLORIDE

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  • Product code: starshine_CAS69477-27-6
  • Purity/Analytical Methods: >99.0%
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69477-27-6 / 3-[7,12,17-tris(2-carboxyethyl)-3,8,13,18-tetramethyl-21,22-dihydroporphyrin-2-yl]propanoic acid;hydrochloride

Standard CAS: 69477-27-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
69477-27-6
Multi CAS
Yes
Molecular Formula
C36H39CLN4O8
Molecular Weight
691.200000
Exact Mass
690.245642
InChI
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h13-16,37-38H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
VCCUOZSDXVZCSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
20
Fraction Csp3
0.33
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
6
Molar refractivity
188.35
TPSA
206.56

LogP / Solubility

WLOGP
6.98
MLOGP
6.2
XLogP3
6.98
Consensus LogP
6.72
Log S (ESOL)
-8.03
Class (ESOL)
Insoluble
Log S (Ali)
-10.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.39
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)
-1.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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