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CAS 1955472-35-1 4-(1,2,2-tris(4-(phosphonooxy)phenyl)vinyl)phenyl dihydrogen phosphate molecular structure lightbox
CAS RN: 1955472-35-1

4-(1,2,2-tris(4-(phosphonooxy)phenyl)vinyl)phenyl dihydrogen phosphate

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  • Product code: LINT914062
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1955472-35-1 / [4-[1,2,2-tris(4-phosphonooxyphenyl)ethenyl]phenyl] dihydrogen phosphate

Standard CAS: 1955472-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1955472-35-1
Multi CAS
No
Molecular Formula
C26H24O16P4
Molecular Weight
716.400000
Exact Mass
716.001483
SMILES
C1=CC(=CC=C1C(=C(C2=CC=C(C=C2)OP(=O)(O)O)C3=CC=C(C=C3)OP(=O)(O)O)C4=CC=C(C=C4)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C26H24O16P4/c27-43(28,29)39-21-9-1-17(2-10-21)25(18-3-11-22(12-4-18)40-44(30,31)32)26(19-5-13-23(14-6-19)41-45(33,34)35)20-7-15-24(16-8-20)42-46(36,37)38/h1-16H,(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)
InChIKey
AYHRFTLMQNEAGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
24
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
8
Molar refractivity
161.47
TPSA
267.04

LogP / Solubility

WLOGP
4.58
MLOGP
4.09
XLogP3
1.3
Consensus LogP
3.32
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.56
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)
-3.84

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
4.5

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