CAS RN: 53336-66-6
1,2-Aceanthrylenedione, 6-bromo-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260619 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS53336-66-6
- Purity/Analytical Methods: >99.0%
53336-66-6 / 6-bromoaceanthrylene-1,2-dione
Basic Information
CAS
53336-66-6
Multi CAS
No
Molecular Formula
C16H7BRO2
Molecular Weight
311.130000
Exact Mass
309.962940
InChI
InChI=1S/C16H7BrO2/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15(18)16(13)19/h1-7H
InChIKey
FXSYOIJKTMIGRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
14
H-bond acceptors
2
Molar refractivity
77.82
TPSA
34.14
LogP / Solubility
WLOGP
4.13
MLOGP
3.65
XLogP3
4.2
Consensus LogP
3.99
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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