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CAS 15664-29-6 Pheophorbide A molecular structure lightbox
CAS RN: 15664-29-6

Pheophorbide A

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6 package records5 with current stock1 grade group
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Batchno.20260502 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS15664-29-6
  • Purity/Analytical Methods: >99.0%
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15664-29-6 / 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-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-undecaen-22-yl]propanoic acid

Standard CAS: 15664-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15664-29-6
Multi CAS
No
Molecular Formula
C35H36N4O5
Molecular Weight
592.700000
Exact Mass
592.268570
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)OC)O)C)C
InChI
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,38,42H,1,9-11H2,2-7H3,(H,40,41)/t17-,21-,31+/m0/s1
InChIKey
RKEBXTALJSALNU-LDCXZXNSSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.34
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
3
Molar refractivity
169.99
TPSA
132.94

LogP / Solubility

WLOGP
6.11
MLOGP
5.42
XLogP3
2.7
Consensus LogP
4.74
Log S (ESOL)
-6.97
Class (ESOL)
Insoluble
Log S (Ali)
-8.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2

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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