CAS RN: 905274-85-3
2-BENZYL-5-BROMOISOINDOLINE
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS905274-85-3
- Purity/Analytical Methods: >99.0%
905274-85-3 / 2-benzyl-5-bromo-1,3-dihydroisoindole
Basic Information
CAS
905274-85-3
Multi CAS
No
Molecular Formula
BC15H14Rn
Molecular Weight
288.180000
Exact Mass
287.030960
InChI
InChI=1S/C15H14BrN/c16-15-7-6-13-10-17(11-14(13)8-15)9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChIKey
RUTQXTMEZOZGLF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
73.54
TPSA
3.24
LogP / Solubility
WLOGP
3.96
MLOGP
3.5
XLogP3
3.5
Consensus LogP
3.65
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
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)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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