CAS RN: 1333344-24-3
1-(Phenylsulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260304 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1333344-24-3
- Purity/Analytical Methods: >99.0%
1333344-24-3 / 1-(benzenesulfonyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
Basic Information
CAS
1333344-24-3
Multi CAS
No
Molecular Formula
C20H22BNO4S
Molecular Weight
383.300000
Exact Mass
383.136260
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=CN3S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H22BNO4S/c1-19(2)20(3,4)26-21(25-19)16-11-10-15-12-13-22(18(15)14-16)27(23,24)17-8-6-5-7-9-17/h5-14H,1-4H3
InChIKey
HHTYBMQOVQCLET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
106.68
TPSA
57.53
LogP / Solubility
WLOGP
3.18
MLOGP
2.82
XLogP3
3.18
Consensus LogP
3.06
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
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)
-2.8
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
3
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