CAS RN: 327031-55-0
VLX600
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11 package records9 with current stock3 grade groups
- Product code: starshine_CAS327031-55-0
- Purity/Analytical Methods: >99.0%
327031-55-0 / 6-methyl-N-[(E)-1-pyridin-2-ylethylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
Basic Information
CAS
327031-55-0
Multi CAS
Yes
Molecular Formula
C17H15N7
Molecular Weight
317.300000
Exact Mass
317.138894
InChI
InChI=1S/C17H15N7/c1-10-6-5-7-12-14(10)19-16-15(12)22-24-17(20-16)23-21-11(2)13-8-3-4-9-18-13/h3-9H,1-2H3,(H2,19,20,23,24)/b21-11+
InChIKey
UQOSBPRTQFFUOA-SRZZPIQSSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
19
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
94
TPSA
91.74
LogP / Solubility
WLOGP
3.05
MLOGP
2.69
XLogP3
2.9
Consensus LogP
2.88
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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