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CAS 479-61-8 Chlorophyll A molecular structure lightbox
CAS RN: 479-61-8

Chlorophyll A

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250403 1mg / 5mg Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS479-61-8
  • Purity/Analytical Methods: >99.0%
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479-61-8 / magnesium methyl 16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

Standard CAS: 479-61-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
479-61-8
Multi CAS
Yes
Molecular Formula
C55H72MgN4O5
Molecular Weight
893.500000
Exact Mass
892.535313
InChI
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1
InChIKey
ATNHDLDRLWWWCB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
20
Fraction Csp3
0.55
Rotatable bonds
20
H-bond acceptors
7
Molar refractivity
265.95
TPSA
123.65

LogP / Solubility

WLOGP
12.84
MLOGP
11.38
XLogP3
12.84
Consensus LogP
12.35
Log S (ESOL)
-12.38
Class (ESOL)
Insoluble
Log S (Ali)
-16.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.53
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)
0.95

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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