CAS RN: 125229-64-3
5-BROMO-4-CHLORO-3-INDOLYL ALPHA-D-MANNOPYRANOSIDE
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.20260522 | 5mg / 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS125229-64-3
- Purity/Analytical Methods: >99.0%
125229-64-3 / (2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Basic Information
CAS
125229-64-3
Multi CAS
No
Molecular Formula
C14H15BrClNO6
Molecular Weight
408.630000
Exact Mass
406.977130
SMILES
C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br
InChI
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1
InChIKey
OPIFSICVWOWJMJ-HAAGFXOZSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
5
Molar refractivity
85.4
TPSA
115.17
LogP / Solubility
WLOGP
0.76
MLOGP
0.7
XLogP3
1.2
Consensus LogP
0.89
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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