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CAS 157134-53-7 DI-8-ANEPPS molecular structure lightbox
CAS RN: 157134-53-7

DI-8-ANEPPS

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  • Product code: starshine_CAS157134-53-7
  • Purity/Analytical Methods: >99.0%
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157134-53-7 / 3-[4-[(E)-2-[6-(dioctylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propane-1-sulfonate

Standard CAS: 157134-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157134-53-7
Multi CAS
No
Molecular Formula
C36H52N2O3S
Molecular Weight
592.900000
Exact Mass
592.369865
SMILES
CCCCCCCCN(CCCCCCCC)C1=CC2=C(C=C1)C=C(C=C2)/C=C/C3=CC=[N+](C=C3)CCCS(=O)(=O)[O-]
InChI
InChI=1S/C36H52N2O3S/c1-3-5-7-9-11-13-25-38(26-14-12-10-8-6-4-2)36-21-20-34-30-33(18-19-35(34)31-36)17-16-32-22-27-37(28-23-32)24-15-29-42(39,40)41/h16-23,27-28,30-31H,3-15,24-26,29H2,1-2H3
InChIKey
IXFSUSNUALIXLU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.53
Rotatable bonds
21
H-bond acceptors
4
Molar refractivity
177.66
TPSA
64.32

LogP / Solubility

WLOGP
8.76
MLOGP
7.76
XLogP3
10.6
Consensus LogP
9.04
Log S (ESOL)
-7.93
Class (ESOL)
Insoluble
Log S (Ali)
-10.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.3
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.12

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

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