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CAS 14494-37-2 Cu(II) Protoporphyrin IX molecular structure lightbox
CAS RN: 14494-37-2

Cu(II) Protoporphyrin IX

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260405 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS14494-37-2
  • Purity/Analytical Methods: >99.0%
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14494-37-2 / copper 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid

Standard CAS: 14494-37-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14494-37-2
Multi CAS
No
Molecular Formula
C34H32CuN4O4
Molecular Weight
624.200000
Exact Mass
623.171953
SMILES
CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)C(=C3CCC(=O)O)C)CCC(=O)O.[Cu+2]
InChI
InChI=1S/C34H34N4O4.Cu/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
ASFPSNQTLAUXFI-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
4
H-bond donors
2
Molar refractivity
166.5
TPSA
128.58

LogP / Solubility

WLOGP
6.76
MLOGP
6
XLogP3
6.76
Consensus LogP
6.51
Log S (ESOL)
-7.78
Class (ESOL)
Insoluble
Log S (Ali)
-9.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.29
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)
-1.73

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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