CAS RN: 28656-91-9
(+)-AEROPLYSININ-1
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.20250621 | 100μg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS28656-91-9
- Purity/Analytical Methods: >99.0%
28656-91-9 / 2-(3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl)acetonitrile
Basic Information
CAS
28656-91-9
Multi CAS
No
Molecular Formula
C9H9Br2NO3
Molecular Weight
338.980000
Exact Mass
338.892870
SMILES
COC1=C(C(C(C=C1Br)(CC#N)O)O)Br
InChI
InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3
InChIKey
BGYNLOSBKBOJJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.16
TPSA
73.48
LogP / Solubility
WLOGP
1.54
MLOGP
1.37
XLogP3
0.5
Consensus LogP
1.14
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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