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CAS 93627-54-4 PMMPI molecular structure lightbox
CAS RN: 93627-54-4

PMMPI

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  • Product code: starshine_CAS93627-54-4
  • Purity/Analytical Methods: >99.0%
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93627-54-4 / 4-methyl-4-propylmorpholin-4-ium iodide

Standard CAS: 93627-54-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
93627-54-4
Multi CAS
No
Molecular Formula
C8H18InO
Molecular Weight
271.140000
Exact Mass
271.043310
InChI
InChI=1S/C8H18NO.HI/c1-3-4-9(2)5-7-10-8-6-9;/h3-8H2,1-2H3;1H/q+1;/p-1
InChIKey
MVWDCBAILOGKBB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
41.9
TPSA
9.23

LogP / Solubility

WLOGP
-2.12
MLOGP
-1.86
XLogP3
-2.12
Consensus LogP
-2.03
Log S (ESOL)
-0.05
Class (ESOL)
Very soluble
Log S (Ali)
-0.25
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.1
Class (SILICOS-IT)
Highly 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)
-5.88

Drug-likeness / Medicinal Chemistry

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

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