CAS RN: 684648-40-6
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- Product code: starshine_CAS684648-40-6
- Purity/Analytical Methods: >99.0%
684648-40-6 / 3-(1,3,2-dioxaborinan-2-yl)benzonitrile
Basic Information
CAS
684648-40-6
Multi CAS
Yes
Molecular Formula
BC10H10NO2
Molecular Weight
187.000000
Exact Mass
187.080459
InChI
InChI=1S/C10H10BNO2/c12-8-9-3-1-4-10(7-9)11-13-5-2-6-14-11/h1,3-4,7H,2,5-6H2
InChIKey
JANBWDSIRRHGLC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.07
TPSA
42.25
LogP / Solubility
WLOGP
0.69
MLOGP
0.61
XLogP3
0.69
Consensus LogP
0.66
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
Class (SILICOS-IT)
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)
-3.37
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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