CAS RN: 914298-65-0
(3-Bromo-4-hydroxyphenyl)(isoindolin-2-yl)methanone
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS914298-65-0
- Purity/Analytical Methods: >99.0%
914298-65-0 / (3-bromo-4-hydroxyphenyl)-(1,3-dihydroisoindol-2-yl)methanone
Basic Information
CAS
914298-65-0
Multi CAS
No
Molecular Formula
BC15H12O2Rn
Molecular Weight
318.160000
Exact Mass
317.005140
InChI
InChI=1S/C15H12BrNO2/c16-13-7-10(5-6-14(13)18)15(19)17-8-11-3-1-2-4-12(11)9-17/h1-7,18H,8-9H2
InChIKey
BISGZMQSUGKXSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
75.83
TPSA
40.54
LogP / Solubility
WLOGP
3.31
MLOGP
2.93
XLogP3
2.8
Consensus LogP
3.01
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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