CAS RN: 58851-99-3
3-(2-BENZOTHIAZOLYL)UMBELLIFERONE FOR
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.20250930 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS58851-99-3
- Purity/Analytical Methods: >99.0%
58851-99-3 / 3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one
Basic Information
CAS
58851-99-3
Multi CAS
No
Molecular Formula
C16H9NO3S
Molecular Weight
295.300000
Exact Mass
295.030314
InChI
InChI=1S/C16H9NO3S/c18-10-6-5-9-7-11(16(19)20-13(9)8-10)15-17-12-3-1-2-4-14(12)21-15/h1-8,18H
InChIKey
CYONGLVNBSZCQH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
19
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.76
TPSA
63.33
LogP / Solubility
WLOGP
3.78
MLOGP
3.33
XLogP3
3.7
Consensus LogP
3.6
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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