CAS RN: 21248-00-0
6-bromobenzo(a)pyrene
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260514 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS21248-00-0
- Purity/Analytical Methods: >99.0%
21248-00-0 / 6-bromobenzo[a]pyrene
Basic Information
CAS
21248-00-0
Multi CAS
No
Molecular Formula
C20H11Br
Molecular Weight
331.200000
Exact Mass
330.004410
SMILES
C1=CC=C2C(=C1)C3=C4C(=C2Br)C=CC5=CC=CC(=C54)C=C3
InChI
InChI=1S/C20H11Br/c21-20-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(20)19(15)18(12)13/h1-11H
InChIKey
MJSYSGSEEADMTK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
20
Molar refractivity
95.35
TPSA
0.0000
LogP / Solubility
WLOGP
6.5
MLOGP
5.74
XLogP3
7
Consensus LogP
6.41
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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