CAS RN: 71098-88-9
N-(PHENYLSELENO)PHTHALIMIDE
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS71098-88-9
- Purity/Analytical Methods: >99.0%
71098-88-9 / 2-phenylselanylisoindole-1,3-dione
Basic Information
CAS
71098-88-9
Multi CAS
No
Molecular Formula
C14H9NO2SE
Molecular Weight
302.200000
Exact Mass
302.979850
InChI
InChI=1S/C14H9NO2Se/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h1-9H
InChIKey
TYZFQSLJTWPSDS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
68.77
TPSA
37.38
LogP / Solubility
WLOGP
1.23
MLOGP
1.09
XLogP3
1.23
Consensus LogP
1.18
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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