CAS RN: 253195-52-7
1,3-Benzenedicarboxylic acid, 5,5′,5”,5”’-(21H,23H-porphine-5,10,15,20-tetrayl)tetrakis-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260429 | 50mg / 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS253195-52-7
- Purity/Analytical Methods: >99.0%
253195-52-7 / 5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
253195-52-7
Multi CAS
No
Molecular Formula
C52H30N4O16
Molecular Weight
966.800000
Exact Mass
966.165681
SMILES
C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC(=CC(=C6)C(=O)O)C(=O)O)C7=CC(=CC(=C7)C(=O)O)C(=O)O)C8=CC(=CC(=C8)C(=O)O)C(=O)O)C=C3)C9=CC(=CC(=C9)C(=O)O)C(=O)O
InChI
InChI=1S/C52H30N4O16/c57-45(58)25-9-21(10-26(17-25)46(59)60)41-33-1-2-34(53-33)42(22-11-27(47(61)62)18-28(12-22)48(63)64)36-5-6-38(55-36)44(24-15-31(51(69)70)20-32(16-24)52(71)72)40-8-7-39(56-40)43(37-4-3-35(41)54-37)23-13-29(49(65)66)19-30(14-23)50(67)68/h1-20,53,56H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)
InChIKey
YVFJQTIHIUPFOR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
72
Aromatic heavy atom count
44
Rotatable bonds
12
H-bond acceptors
10
H-bond donors
10
Molar refractivity
256.28
TPSA
355.76
LogP / Solubility
WLOGP
8.91
MLOGP
7.93
XLogP3
6.6
Consensus LogP
7.81
Log S (ESOL)
-11.11
Class (ESOL)
Insoluble
Log S (Ali)
-13.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.78
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)
-2.29
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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