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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 | Shenzhen | Inquiry |
189097-35-6 / 5-bromonaphtho[2,1-b][1]benzothiole
Basic Information
CAS
189097-35-6
Multi CAS
No
Molecular Formula
C16H9BrS
Molecular Weight
313.200000
Exact Mass
311.960830
SMILES
C1=CC=C2C(=C1)C(=CC3=C2C4=CC=CC=C4S3)Br
InChI
InChI=1S/C16H9BrS/c17-13-9-15-16(11-6-2-1-5-10(11)13)12-7-3-4-8-14(12)18-15/h1-9H
InChIKey
QVRGGAUEEZOTCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
17
H-bond acceptors
1
Molar refractivity
84.54
TPSA
28.2000
LogP / Solubility
WLOGP
5.97
MLOGP
5.27
XLogP3
6.2
Consensus LogP
5.81
Log S (ESOL)
-6.24
Class (ESOL)
Insoluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.65
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)
-0.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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