![CAS 906673-33-4 4-((1-HYDROXY-1,3-DIHYDROBENZO[C][1,2]OXABOROL-5-YL)OXY)PHTHALONITRILE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/906673-33-4.gif)
CAS RN: 906673-33-4
4-((1-HYDROXY-1,3-DIHYDROBENZO[C][1,2]OXABOROL-5-YL)OXY)PHTHALONITRILE
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS906673-33-4
- Purity/Analytical Methods: >99.0%
906673-33-4 / 4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzene-1,2-dicarbonitrile
Basic Information
CAS
906673-33-4
Multi CAS
No
Molecular Formula
BC15H9N2O3
Molecular Weight
276.060000
Exact Mass
276.070622
InChI
InChI=1S/C15H9BN2O3/c17-7-10-1-2-13(5-11(10)8-18)21-14-3-4-15-12(6-14)9-20-16(15)19/h1-6,19H,9H2
InChIKey
UBMGTTRDNUKZMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
74.78
TPSA
86.27
LogP / Solubility
WLOGP
1.44
MLOGP
1.28
XLogP3
1.44
Consensus LogP
1.39
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38
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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