CAS RN: 909254-56-4
Chirabite-AR
Product Availability
Available package options are listed below.
1 package records1 with current stock
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251020 | 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTC2184
909254-56-4 / 6-nitro-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
Basic Information
CAS
909254-56-4
Multi CAS
No
Molecular Formula
C42H29N7O8
Molecular Weight
759.700000
Exact Mass
759.207761
InChI
InChI=1S/C42H29N7O8/c50-37-22-56-31-17-15-24-7-1-3-9-29(24)39(31)40-30-10-4-2-8-25(30)16-18-32(40)57-23-38(51)46-34-12-6-14-36(44-34)48-42(53)27-19-26(20-28(21-27)49(54)55)41(52)47-35-13-5-11-33(43-35)45-37/h1-21H,22-23H2,(H2,43,45,47,50,52)(H2,44,46,48,51,53)
InChIKey
AFQYUGXRHMUXOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
38
Fraction Csp3
0.05
Rotatable bonds
1
H-bond acceptors
10
H-bond donors
4
Molar refractivity
212.62
TPSA
203.78
LogP / Solubility
WLOGP
7.21
MLOGP
6.41
XLogP3
6.6
Consensus LogP
6.74
Log S (ESOL)
-9.52
Class (ESOL)
Insoluble
Log S (Ali)
-11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23
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
10
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