CAS RN: 943899-12-5
(3-(diphenylamino)phenyl)boronic acid
Product Availability
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7 package records7 with current stock2 grade groups
- Product code: starshine_CAS943899-12-5
- Purity/Analytical Methods: >99.0%
943899-12-5 / [3-(N-phenylanilino)phenyl]boronic acid
Basic Information
CAS
943899-12-5
Multi CAS
No
Molecular Formula
BC18H16NO2
Molecular Weight
289.100000
Exact Mass
289.127409
InChI
InChI=1S/C18H16BNO2/c21-19(22)15-8-7-13-18(14-15)20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,21-22H
InChIKey
MYCPKZJMLZZINQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.95
TPSA
43.7
LogP / Solubility
WLOGP
2.84
MLOGP
2.51
XLogP3
2.84
Consensus LogP
2.73
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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