CAS RN: 34373-76-7
6-METHOXY-N-ETHYLQUINOLINIUM IODIDE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS34373-76-7
- Purity/Analytical Methods: >99.0%
34373-76-7 / 1-ethyl-6-methoxyquinolin-1-ium iodide
Basic Information
CAS
34373-76-7
Multi CAS
Yes
Molecular Formula
C12H14InO
Molecular Weight
315.150000
Exact Mass
315.012010
InChI
InChI=1S/C12H14NO.HI/c1-3-13-8-4-5-10-9-11(14-2)6-7-12(10)13;/h4-9H,3H2,1-2H3;1H/q+1;/p-1
InChIKey
YATPLOKNKMKYFV-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.37
TPSA
13.11
LogP / Solubility
WLOGP
-0.84
MLOGP
-0.73
XLogP3
-0.84
Consensus LogP
-0.8
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-5.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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