Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Shanghai | Inquiry |
480438-52-6 / [1-(benzenesulfonyl)indol-6-yl]boronic acid
Basic Information
CAS
480438-52-6
Multi CAS
No
Molecular Formula
BC14H12NO4S
Molecular Weight
301.100000
Exact Mass
301.058009
InChI
InChI=1S/C14H12BNO4S/c17-15(18)12-7-6-11-8-9-16(14(11)10-12)21(19,20)13-4-2-1-3-5-13/h1-10,17-18H
InChIKey
RVWRLLZYYUIBOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
80.79
TPSA
79.53
LogP / Solubility
WLOGP
0.56
MLOGP
0.5
XLogP3
0.56
Consensus LogP
0.54
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-4.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
