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CAS 115066-04-1 #NAME? molecular structure lightbox
CAS RN: 115066-04-1

#NAME?

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115066-04-1 / trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium iodide

2-(alpha-naphthoyl)ethyltrimethylammonium iodide | RefChem:909398 | alpha-NETA

Standard CAS: 115066-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115066-04-1
Multi CAS
Yes
Molecular Formula
C16H20INO
Molecular Weight
369.240000
Exact Mass
369.058960
SMILES
C[N+](C)(C)CCC(=O)C1=CC=CC2=CC=CC=C21.[I-]
InChI
InChI=1S/C16H20NO.HI/c1-17(2,3)12-11-16(18)15-10-6-8-13-7-4-5-9-14(13)15;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1
InChIKey
QZXMJYVXMZJOAO-UHFFFAOYSA-M
Synonyms
2-(alpha-naphthoyl)ethyltrimethylammonium iodide RefChem:909398 alpha-NETA trimethyl-(3-naphthalen-1-yl-3-oxopropyl)azanium;iodide N,N,N-Trimethyl-3-(naphthalen-1-yl)-3-oxopropan-1-aminium iodide

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
75.79
TPSA
17.07

LogP / Solubility

WLOGP
0.12
MLOGP
0.13
XLogP3
0.12
Consensus LogP
0.12
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.89

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
1.5

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