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CAS 83668-91-1 NEURODYE RH-237, PURE molecular structure lightbox
CAS RN: 83668-91-1

NEURODYE RH-237, PURE

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  • Product code: starshine_CAS83668-91-1
  • Purity/Analytical Methods: >99.0%
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83668-91-1 / 4-[4-[6-[4-(dibutylamino)phenyl]hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]butane-1-sulfonate

Standard CAS: 83668-91-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83668-91-1
Multi CAS
Yes
Molecular Formula
C29H40N2O3S
Molecular Weight
496.700000
Exact Mass
496.275964
InChI
InChI=1S/C29H40N2O3S/c1-3-5-22-31(23-6-4-2)29-17-15-27(16-18-29)13-9-7-8-10-14-28-19-24-30(25-20-28)21-11-12-26-35(32,33)34/h7-10,13-20,24-25H,3-6,11-12,21-23,26H2,1-2H3
InChIKey
VJFBYTPFDXZYDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
16
H-bond acceptors
4
Molar refractivity
146.11
TPSA
64.32

LogP / Solubility

WLOGP
5.99
MLOGP
5.31
XLogP3
6.6
Consensus LogP
5.97
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.78
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

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

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