CAS RN: 943552-04-3
2-(4-Bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS943552-04-3
- Purity/Analytical Methods: >99.0%
943552-04-3 / 2-(4-bromophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Basic Information
CAS
943552-04-3
Multi CAS
Yes
Molecular Formula
B2C11H11O4Rn
Molecular Weight
311.930000
Exact Mass
310.996450
InChI
InChI=1S/C11H11BBrNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKey
ZKMPNCNELZIKDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
69.21
TPSA
55.84
LogP / Solubility
WLOGP
0.18
MLOGP
0.17
XLogP3
0.18
Consensus LogP
0.18
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.95
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)
-4.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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