CAS RN: 1228013-15-7
CC-115
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10 package records9 with current stock4 grade groups
- Product code: starshine_CAS1228013-15-7
- Purity/Analytical Methods: >99.0%
1228013-15-7 / 5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)-3-pyridinyl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
Basic Information
CAS
1228013-15-7
Multi CAS
No
Molecular Formula
C16H16N8O
Molecular Weight
336.350000
Exact Mass
336.144707
SMILES
CCN1C(=O)CNC2=NC=C(N=C21)C3=C(N=C(C=C3)C4=NC=NN4)C
InChI
InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)
InChIKey
GMYLVKUGJMYTFB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
17
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
91.89
TPSA
112.58
LogP / Solubility
WLOGP
1.41
MLOGP
1.26
XLogP3
0.7
Consensus LogP
1.12
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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