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CAS 93627-55-5 EMMPI molecular structure lightbox
CAS RN: 93627-55-5

EMMPI

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  • Product code: starshine_CAS93627-55-5
  • Purity/Analytical Methods: >99.0%
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93627-55-5 / 4-butyl-4-methylmorpholin-4-ium iodide

Standard CAS: 93627-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
93627-55-5
Multi CAS
No
Molecular Formula
C9H20InO
Molecular Weight
285.170000
Exact Mass
285.058960
InChI
InChI=1S/C9H20NO.HI/c1-3-4-5-10(2)6-8-11-9-7-10;/h3-9H2,1-2H3;1H/q+1;/p-1
InChIKey
CAFDFRAVVKDCSO-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
46.51
TPSA
9.23

LogP / Solubility

WLOGP
-1.73
MLOGP
-1.51
XLogP3
-1.73
Consensus LogP
-1.66
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
Class (SILICOS-IT)
Very 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)
-5.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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