CAS RN: 1558079-49-4
IR-825
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250707 | 25mg / 50mg / 100mg | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS1558079-49-4
- Purity/Analytical Methods: >99.0%
1558079-49-4 / 4-[[(2Z)-2-[(2E)-2-[3-[(E)-2-[3-[(4-carboxyphenyl)methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]methyl]benzoic acid bromide
Basic Information
CAS
1558079-49-4
Multi CAS
No
Molecular Formula
C54H48BrClN2O4
Molecular Weight
904.300000
Exact Mass
902.248600
SMILES
CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CC4=CC=C(C=C4)C(=O)O)/C=C/C5=C(/C(=C/C=C\6/C(C7=C(N6CC8=CC=C(C=C8)C(=O)O)C=CC9=CC=CC=C97)(C)C)/CCC5)Cl)C.[Br-]
InChI
InChI=1S/C54H47ClN2O4.BrH/c1-53(2)46(56(32-34-16-20-40(21-17-34)51(58)59)44-28-24-36-10-5-7-14-42(36)48(44)53)30-26-38-12-9-13-39(50(38)55)27-31-47-54(3,4)49-43-15-8-6-11-37(43)25-29-45(49)57(47)33-35-18-22-41(23-19-35)52(60)61;/h5-8,10-11,14-31H,9,12-13,32-33H2,1-4H3,(H-,58,59,60,61);1H
InChIKey
BAUXJOQQUWDIAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
32
Fraction Csp3
0.2
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
247.6
TPSA
80.85
LogP / Solubility
WLOGP
10.01
MLOGP
8.89
XLogP3
10.01
Consensus LogP
9.64
Log S (ESOL)
-11.54
Class (ESOL)
Insoluble
Log S (Ali)
-14.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.93
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.13
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7
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