CAS RN: 1451741-22-2
FD 12-9
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.20250411 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1451741-22-2
- Purity/Analytical Methods: >99.0%
1451741-22-2 / methyl 3-[[4-oxo-2-[4-[2-[2-[2-[4-[4-(4-oxo-2-phenylchromen-7-yl)oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]phenyl]chromen-3-yl]oxymethyl]benzoate
Basic Information
CAS
1451741-22-2
Multi CAS
No
Molecular Formula
C51H47N3O11
Molecular Weight
877.900000
Exact Mass
877.321059
SMILES
COC(=O)C1=CC=CC(=C1)COC2=C(OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)OCCOCCOCCN5C=C(N=N5)CCCCOC6=CC7=C(C=C6)C(=O)C=C(O7)C8=CC=CC=C8
InChI
InChI=1S/C51H47N3O11/c1-58-51(57)38-13-9-10-35(30-38)34-63-50-48(56)43-15-5-6-16-45(43)65-49(50)37-17-19-40(20-18-37)62-29-28-60-27-26-59-25-23-54-33-39(52-53-54)14-7-8-24-61-41-21-22-42-44(55)32-46(64-47(42)31-41)36-11-3-2-4-12-36/h2-6,9-13,15-22,30-33H,7-8,14,23-29,34H2,1H3
InChIKey
WDTNQVLDVIDALR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
65
Aromatic heavy atom count
43
Fraction Csp3
0.24
Rotatable bonds
22
H-bond acceptors
14
Molar refractivity
243.54
TPSA
163.58
LogP / Solubility
WLOGP
8.7
MLOGP
7.74
XLogP3
7.7
Consensus LogP
8.05
Log S (ESOL)
-9.8
Class (ESOL)
Insoluble
Log S (Ali)
-13.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.23
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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