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CAS 1451531-75-1 Phosphoric acid, P,P’-[(1,2-diphenyl-1,2-ethenediyl)di-4,1-phenylene] ester molecular structure lightbox
CAS RN: 1451531-75-1

Phosphoric acid, P,P’-[(1,2-diphenyl-1,2-ethenediyl)di-4,1-phenylene] ester

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  • Product code: starshine_CAS1451531-75-1
  • Purity/Analytical Methods: >99.0%
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1451531-75-1 / [4-[(E)-1,2-diphenyl-2-(4-phosphonooxyphenyl)ethenyl]phenyl] dihydrogen phosphate

Standard CAS: 1451531-75-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1451531-75-1
Multi CAS
No
Molecular Formula
C26H22O8P2
Molecular Weight
524.400000
Exact Mass
524.078992
SMILES
C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\C3=CC=C(C=C3)OP(=O)(O)O)/C4=CC=C(C=C4)OP(=O)(O)O
InChI
InChI=1S/C26H22O8P2/c27-35(28,29)33-23-15-11-21(12-16-23)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)22-13-17-24(18-14-22)34-36(30,31)32/h1-18H,(H2,27,28,29)(H2,30,31,32)/b26-25+
InChIKey
AHEKEONWUHBVNV-OCEACIFDSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
136.13
TPSA
133.52

LogP / Solubility

WLOGP
5.64
MLOGP
5
XLogP3
4.6
Consensus LogP
5.08
Log S (ESOL)
-6.61
Class (ESOL)
Insoluble
Log S (Ali)
-7.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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