CAS RN: 794458-56-3
360 A
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS794458-56-3
- Purity/Analytical Methods: >99.0%
794458-56-3 / 2-N,6-N-bis(1-methylquinolin-1-ium-3-yl)pyridine-2,6-dicarboxamide
Basic Information
CAS
794458-56-3
Multi CAS
Yes
Molecular Formula
C27H23N5O2+2
Molecular Weight
449.500000
Exact Mass
449.185175
InChI
InChI=1S/C27H21N5O2/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/p+2
InChIKey
KPOOEJJPTYXNTN-UHFFFAOYSA-P
Computed Properties
Structural Parameters
Heavy atom count
34
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
3.54
MLOGP
3.15
XLogP3
4
Consensus LogP
3.56
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.8
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95
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
No
Synthetic Accessibility
3.5
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