CAS RN: 2304625-96-3
INDEX NAME NOT YET ASSIGNED
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260606 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2304625-96-3
- Purity/Analytical Methods: >99.0%
2304625-96-3 / 2,8-bis[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
Basic Information
CAS
2304625-96-3
Multi CAS
No
Molecular Formula
C30H36Br2N4S4
Molecular Weight
740.700000
Exact Mass
740.016910
SMILES
CCCCC(CC)CC1=C(SC(=C1)Br)C2=C3C(=C(C4=NSN=C24)C5=C(C=C(S5)Br)CC(CC)CCCC)N=S=N3
InChI
InChI=1S/C30H36Br2N4S4/c1-5-9-11-17(7-3)13-19-15-21(31)37-29(19)23-25-27(35-39-33-25)24(28-26(23)34-40-36-28)30-20(16-22(32)38-30)14-18(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3
InChIKey
ZRVLBMJJTHFZEY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
19
Fraction Csp3
0.53
Rotatable bonds
14
H-bond acceptors
7
Molar refractivity
185
TPSA
50.5
LogP / Solubility
WLOGP
12.92
MLOGP
11.43
XLogP3
15.1
Consensus LogP
13.15
Log S (ESOL)
-12
Class (ESOL)
Insoluble
Log S (Ali)
-14.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.88
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.93
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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