CAS RN: 687561-60-0
IWP-3
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260312 | 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS687561-60-0
- Purity/Analytical Methods: >99.0%
687561-60-0 / 2-[[3-(4-fluorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
Basic Information
CAS
687561-60-0
Multi CAS
No
Molecular Formula
C22FH17N4O2S3
Molecular Weight
484.600000
Exact Mass
484.049767
InChI
InChI=1S/C22H17FN4O2S3/c1-12-2-7-15-17(10-12)32-21(24-15)26-18(28)11-31-22-25-16-8-9-30-19(16)20(29)27(22)14-5-3-13(23)4-6-14/h2-7,10H,8-9,11H2,1H3,(H,24,26,28)
InChIKey
XVMHQSDMKWQNBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.18
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
127.93
TPSA
76.88
LogP / Solubility
WLOGP
4.67
MLOGP
4.14
XLogP3
4.9
Consensus LogP
4.57
Log S (ESOL)
-5.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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