CAS RN: 849052-17-1
3-BROMO-2-(2′-CHLOROBENZYLOXY)-5-METHYL&
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS849052-17-1
- Purity/Analytical Methods: >99.0%
849052-17-1 / [3-bromo-2-[(2-chlorophenyl)methoxy]-5-methylphenyl]boronic acid
Basic Information
CAS
849052-17-1
Multi CAS
Yes
Molecular Formula
C14H13BBRCLO3
Molecular Weight
355.420000
Exact Mass
353.982960
InChI
InChI=1S/C14H13BBrClO3/c1-9-6-11(15(18)19)14(12(16)7-9)20-8-10-4-2-3-5-13(10)17/h2-7,18-19H,8H2,1H3
InChIKey
VJOGFKWLTLTDCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
84.49
TPSA
49.69
LogP / Solubility
WLOGP
2.67
MLOGP
2.37
XLogP3
2.67
Consensus LogP
2.57
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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