CAS RN: 905947-49-1
3-(10-phenyl-9-anthracenyl)phenyl boronic acid
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS905947-49-1
- Purity/Analytical Methods: >99.0%
905947-49-1 / [3-(10-phenylanthracen-9-yl)phenyl]boronic acid
Basic Information
CAS
905947-49-1
Multi CAS
No
Molecular Formula
BC26H19O2
Molecular Weight
374.200000
Exact Mass
374.147810
InChI
InChI=1S/C26H19BO2/c28-27(29)20-12-8-11-19(17-20)26-23-15-6-4-13-21(23)25(18-9-2-1-3-10-18)22-14-5-7-16-24(22)26/h1-17,28-29H
InChIKey
XCQOCQGDWNJJIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
26
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
122.15
TPSA
40.46
LogP / Solubility
WLOGP
5.01
MLOGP
4.43
XLogP3
5.01
Consensus LogP
4.82
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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