CAS RN: 838818-26-1
WIKI4
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260414 | 1mg / 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS838818-26-1
- Purity/Analytical Methods: >99.0%
838818-26-1 / 2-[3-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propyl]benzo[de]isoquinoline-1,3-dione
Basic Information
CAS
838818-26-1
Multi CAS
Yes
Molecular Formula
C29H23N5O3S
Molecular Weight
521.600000
Exact Mass
521.152161
InChI
InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3
InChIKey
RNUXIZKXJOGYQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
27
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
145.8
TPSA
90.21
LogP / Solubility
WLOGP
5.27
MLOGP
4.68
XLogP3
4.8
Consensus LogP
4.92
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-7.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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