CAS RN: 31696-67-0
9H-Thioxanthen-9-one, 2-hydroxy-
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.20260511 | 100mg / 250mg / 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS31696-67-0
- Purity/Analytical Methods: >99.0%
31696-67-0 / 2-hydroxythioxanthen-9-one
Basic Information
CAS
31696-67-0
Multi CAS
No
Molecular Formula
C13H8O2S
Molecular Weight
228.270000
Exact Mass
228.024501
InChI
InChI=1S/C13H8O2S/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7,14H
InChIKey
ANHLDZMOXDYFMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.27
TPSA
37.3
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
3.6
Consensus LogP
3.16
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-1.9
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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