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CAS 160605-94-7 NEURODYE DI-2-ANEPEQ molecular structure lightbox
CAS RN: 160605-94-7

NEURODYE DI-2-ANEPEQ

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251011 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS160605-94-7
  • Purity/Analytical Methods: >99.0%
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160605-94-7 / 2-[4-[(E)-2-[6-(diethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyl-trimethylazanium dibromide

Standard CAS: 160605-94-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
160605-94-7
Multi CAS
No
Molecular Formula
C26H35Br2N3
Molecular Weight
549.400000
Exact Mass
549.117720
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C=C2)/C=C/C3=CC=[N+](C=C3)CC[N+](C)(C)C.[Br-].[Br-]
InChI
InChI=1S/C26H35N3.2BrH/c1-6-28(7-2)26-13-12-24-20-23(10-11-25(24)21-26)9-8-22-14-16-27(17-15-22)18-19-29(3,4)5;;/h8-17,20-21H,6-7,18-19H2,1-5H3;2*1H/q+2;;/p-2
InChIKey
AMVDGFOQXXRWPX-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
125.97
TPSA
7.12

LogP / Solubility

WLOGP
-1.14
MLOGP
-0.96
XLogP3
-1.14
Consensus LogP
-1.08
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.88

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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