CAS RN: 332398-57-9
4-Carboxynaphthalene-1-boronic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS332398-57-9
- Purity/Analytical Methods: >99.0%
332398-57-9 / 4-borononaphthalene-1-carboxylic acid
Basic Information
CAS
332398-57-9
Multi CAS
No
Molecular Formula
BC11H9O4
Molecular Weight
216.000000
Exact Mass
216.059389
InChI
InChI=1S/C11H9BO4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6,15-16H,(H,13,14)
InChIKey
SRYYKYNBMCQCAB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
60.73
TPSA
77.76
LogP / Solubility
WLOGP
0.22
MLOGP
0.19
XLogP3
0.22
Consensus LogP
0.21
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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