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CAS 850807-63-5 RSM932A molecular structure lightbox
CAS RN: 850807-63-5

RSM932A

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  • Product code: starshine_CAS850807-63-5
  • Purity/Analytical Methods: >99.0%
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850807-63-5 / 1-[[4-[4-[[4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide

Standard CAS: 850807-63-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850807-63-5
Multi CAS
Yes
Molecular Formula
C46H38BR2CL2N4
Molecular Weight
877.500000
Exact Mass
876.081980
InChI
InChI=1S/C46H38Cl2N4.2BrH/c1-49(39-23-19-37(47)20-24-39)43-27-29-51(45-9-5-3-7-41(43)45)31-33-11-15-35(16-12-33)36-17-13-34(14-18-36)32-52-30-28-44(42-8-4-6-10-46(42)52)50(2)40-25-21-38(48)22-26-40;;/h3-30H,31-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKey
DGBVSSXGHKAASQ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
44
Fraction Csp3
0.09
Rotatable bonds
9
H-bond acceptors
2
Molar refractivity
217.4
TPSA
14.24

LogP / Solubility

WLOGP
5.18
MLOGP
4.64
XLogP3
5.18
Consensus LogP
5
Log S (ESOL)
-8.55
Class (ESOL)
Insoluble
Log S (Ali)
-10.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-4.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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