CAS RN: 913835-29-7
4-(3-HYDROXYPROPYLCARBAMOYL)BENZENEBORONIC ACID 97
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- Product code: starshine_CAS913835-29-7
- Purity/Analytical Methods: >99.0%
913835-29-7 / [4-(3-hydroxypropylcarbamoyl)phenyl]boronic acid
Basic Information
CAS
913835-29-7
Multi CAS
Yes
Molecular Formula
BC10H14NO4
Molecular Weight
223.040000
Exact Mass
223.101588
InChI
InChI=1S/C10H14BNO4/c13-7-1-6-12-10(14)8-2-4-9(5-3-8)11(15)16/h2-5,13,15-16H,1,6-7H2,(H,12,14)
InChIKey
VDMQHVJGIAQUHA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
4
Molar refractivity
60.3
TPSA
89.79
LogP / Solubility
WLOGP
-1.52
MLOGP
-1.34
XLogP3
-1.52
Consensus LogP
-1.46
Log S (ESOL)
-0.21
Class (ESOL)
Very soluble
Log S (Ali)
-0.29
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.45
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.16
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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