CAS RN: 737763-37-0
360 A iodide
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS737763-37-0
- Purity/Analytical Methods: >99.0%
737763-37-0 / 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide diiodide
Basic Information
CAS
737763-37-0
Multi CAS
No
Molecular Formula
C27H23I2N5O2
Molecular Weight
703.300000
Exact Mass
702.994120
InChI
InChI=1S/C27H21N5O2.2HI/c1-31-16-20(14-18-8-3-5-12-24(18)31)28-26(33)22-10-7-11-23(30-22)27(34)29-21-15-19-9-4-6-13-25(19)32(2)17-21;;/h3-17H,1-2H3;2*1H
InChIKey
CYDYPTJPHHNFEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
26
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
130.39
TPSA
78.85
LogP / Solubility
WLOGP
-2.45
MLOGP
-2.1
XLogP3
-2.45
Consensus LogP
-2.33
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately 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)
-8.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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