CAS RN: 1217501-04-6
4-(Cyclopropylmethylsulfinyl)phenylboronic acid
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1217501-04-6
- Purity/Analytical Methods: >99.0%
1217501-04-6 / [4-(cyclopropylmethylsulfinyl)phenyl]boronic acid
Basic Information
CAS
1217501-04-6
Multi CAS
No
Molecular Formula
C10H13BO3S
Molecular Weight
224.090000
Exact Mass
224.067846
SMILES
B(C1=CC=C(C=C1)S(=O)CC2CC2)(O)O
InChI
InChI=1S/C10H13BO3S/c12-11(13)9-3-5-10(6-4-9)15(14)7-8-1-2-8/h3-6,8,12-13H,1-2,7H2
InChIKey
LVSXKKKBVXTPSI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.27
TPSA
57.53
LogP / Solubility
WLOGP
-0.12
MLOGP
-0.1
XLogP3
-0.12
Consensus LogP
-0.11
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-4.17
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
2
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