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CAS 6441-82-3 Basic Violet 7 molecular structure lightbox
CAS RN: 6441-82-3

Basic Violet 7

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  • Product code: ICTA0868
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6441-82-3 / N-(2-chloroethyl)-N-ethyl-3-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline chloride

Standard CAS: 6441-82-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6441-82-3
Multi CAS
Yes
Molecular Formula
C24H30CL2N2
Molecular Weight
417.400000
Exact Mass
416.178604
InChI
InChI=1S/C24H30ClN2.ClH/c1-6-27(16-15-25)20-13-11-19(18(2)17-20)12-14-23-24(3,4)21-9-7-8-10-22(21)26(23)5;/h7-14,17H,6,15-16H2,1-5H3;1H/q+1;/p-1
InChIKey
JQZWHMOVSQRYRN-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
119.14
TPSA
6.25

LogP / Solubility

WLOGP
2.78
MLOGP
2.48
XLogP3
2.78
Consensus LogP
2.68
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.99
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

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

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