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CAS RN: 344458-19-1
PJ-34
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8 package records6 with current stock2 grade groups
- Product code: starshine_CAS344458-19-1
- Purity/Analytical Methods: >99.0%
344458-19-1 / 2-(dimethylamino)-N-(6-oxo-5H-phenanthridin-2-yl)acetamide
Basic Information
CAS
344458-19-1
Multi CAS
Yes
Molecular Formula
C17H17N3O2
Molecular Weight
295.340000
Exact Mass
295.132077
InChI
InChI=1S/C17H17N3O2/c1-20(2)10-16(21)18-11-7-8-15-14(9-11)12-5-3-4-6-13(12)17(22)19-15/h3-9H,10H2,1-2H3,(H,18,21)(H,19,22)
InChIKey
UYJZZVDLGDDTCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
89.26
TPSA
65.2
LogP / Solubility
WLOGP
2.18
MLOGP
1.93
XLogP3
1.7
Consensus LogP
1.94
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
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
2.5
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