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CAS 603-17-8 PHEOPHYTIN A molecular structure lightbox
CAS RN: 603-17-8

PHEOPHYTIN A

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Batchno.20260506 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS603-17-8
  • Purity/Analytical Methods: >99.0%
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603-17-8 / methyl 16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-(3,7,11,15-tetramethylhexadec-2-enoxy)propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

Standard CAS: 603-17-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
603-17-8
Multi CAS
Yes
Molecular Formula
C55H74N4O5
Molecular Weight
871.200000
Exact Mass
870.565921
InChI
InChI=1S/C55H74N4O5/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/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1
InChIKey
FDHFJXKRMIVNCQ-OSIZZBRKSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
0.55
Rotatable bonds
20
H-bond acceptors
9
H-bond donors
2
Molar refractivity
261.79
TPSA
121.94

LogP / Solubility

WLOGP
12.95
MLOGP
11.48
XLogP3
11.7
Consensus LogP
12.04
Log S (ESOL)
-12.08
Class (ESOL)
Insoluble
Log S (Ali)
-16.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.16

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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