CAS RN: 2253748-36-4
Br-BTXI
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.20250523 | 50mg | In stock | Shanghai | Inquiry |
- Product code: ICTB6102
- Purity/Analytical Methods: >98.0%(HPLC)(N)
2253748-36-4 / 10-bromo-14-pentan-3-yl-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
Basic Information
CAS
2253748-36-4
Multi CAS
No
Molecular Formula
C23H18BrNO2S
Molecular Weight
452.400000
Exact Mass
451.024160
SMILES
CCC(CC)N1C(=O)C2=C3C(=CC(=C4C3=C(C=C2)C5=CC=CC=C5S4)Br)C1=O
InChI
InChI=1S/C23H18BrNO2S/c1-3-12(4-2)25-22(26)15-10-9-14-13-7-5-6-8-18(13)28-21-17(24)11-16(23(25)27)19(15)20(14)21/h5-12H,3-4H2,1-2H3
InChIKey
FLJAAPMGHZNCBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
20
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
123.38
TPSA
39.07
LogP / Solubility
WLOGP
6.44
MLOGP
5.7
XLogP3
6.5
Consensus LogP
6.21
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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