CAS RN: 676596-65-9
1-AZAKENPAULLONE
Product Availability
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8 package records8 with current stock3 grade groups
- Product code: starshine_CAS676596-65-9
- Purity/Analytical Methods: >99.0%
676596-65-9 / 14-bromo-3,8,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12(17),13,15-heptaen-9-one
Basic Information
CAS
676596-65-9
Multi CAS
Yes
Molecular Formula
BC15H10ORn3
Molecular Weight
328.160000
Exact Mass
327.000720
InChI
InChI=1S/C15H10BrN3O/c16-8-3-4-11-9(6-8)10-7-13(20)18-12-2-1-5-17-15(12)14(10)19-11/h1-6,19H,7H2,(H,18,20)
InChIKey
NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.07
H-bond acceptors
2
H-bond donors
2
Molar refractivity
81.56
TPSA
57.78
LogP / Solubility
WLOGP
3.49
MLOGP
3.08
XLogP3
2.2
Consensus LogP
2.92
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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