CAS RN: 875816-94-7
2,1-Benzoxaborole, 1,3-dihydro-1-hydroxy-5-nitro-
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS875816-94-7
- Purity/Analytical Methods: >99.0%
875816-94-7 / 1-hydroxy-5-nitro-3H-2,1-benzoxaborole
Basic Information
CAS
875816-94-7
Multi CAS
No
Molecular Formula
BC7H6NO4
Molecular Weight
178.940000
Exact Mass
179.038988
InChI
InChI=1S/C7H6BNO4/c10-8-7-2-1-6(9(11)12)3-5(7)4-13-8/h1-3,10H,4H2
InChIKey
VHUKHRCRSXJPFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.49
TPSA
72.6
LogP / Solubility
WLOGP
-0.19
MLOGP
-0.17
XLogP3
-0.19
Consensus LogP
-0.18
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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