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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
492-21-7 / thioxanthen-9-one
Basic Information
CAS
492-21-7
Multi CAS
Yes
Molecular Formula
C13H8OS
Molecular Weight
212.270000
Exact Mass
212.029586
InChI
InChI=1S/C13H8OS/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H
InChIKey
VKLOKHJKPPJQMM-UHFFFAOYSA-N
Physical Properties
Physical Description
Yellow solid; [Merck Index] Light yellow crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
14
H-bond acceptors
2
Molar refractivity
65.6
TPSA
17.07
LogP / Solubility
WLOGP
3.41
MLOGP
3.01
XLogP3
4
Consensus LogP
3.47
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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