CAS RN: 659731-18-7
(3-PYRROLIDIN-1-YLPHENYL)BORONIC ACID
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS659731-18-7
- Purity/Analytical Methods: >99.0%
659731-18-7 / (3-pyrrolidin-1-ylphenyl)boronic acid
Basic Information
CAS
659731-18-7
Multi CAS
Yes
Molecular Formula
BC10H14NO2
Molecular Weight
191.040000
Exact Mass
191.111759
InChI
InChI=1S/C10H14BNO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8,13-14H,1-2,6-7H2
InChIKey
OADUVPSZJLNMCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.71
TPSA
43.7
LogP / Solubility
WLOGP
-0.03
MLOGP
-0.03
XLogP3
-0.03
Consensus LogP
-0.03
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.11
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)
-3.91
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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