CAS RN: 61220-69-7
Tiopinac
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251004 | 1mg / 5mg / 25mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS61220-69-7
- Purity/Analytical Methods: >99.0%
61220-69-7 / 2-(11-oxo-6H-benzo[c][1]benzothiepin-3-yl)acetic acid
Basic Information
CAS
61220-69-7
Multi CAS
No
Molecular Formula
C16H12O3S
Molecular Weight
284.300000
Exact Mass
284.050715
InChI
InChI=1S/C16H12O3S/c17-15(18)8-10-5-6-13-14(7-10)20-9-11-3-1-2-4-12(11)16(13)19/h1-7H,8-9H2,(H,17,18)
InChIKey
KLIVRBFRQSOGQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.22
TPSA
54.37
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3
Consensus LogP
2.98
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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