CAS RN: 758679-97-9
CID-2858522
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.20250707 | 5mg / 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS758679-97-9
- Purity/Analytical Methods: >99.0%
758679-97-9 / 1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-[2-(3-hydroxypropylamino)-5,6-dimethylbenzimidazol-1-yl]ethanone
Basic Information
CAS
758679-97-9
Multi CAS
Yes
Molecular Formula
C28H39N3O3
Molecular Weight
465.600000
Exact Mass
465.299142
InChI
InChI=1S/C28H39N3O3/c1-17-12-22-23(13-18(17)2)31(26(30-22)29-10-9-11-32)16-24(33)19-14-20(27(3,4)5)25(34)21(15-19)28(6,7)8/h12-15,32,34H,9-11,16H2,1-8H3,(H,29,30)
InChIKey
CYCGGKILBWERDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
139.24
TPSA
87.38
LogP / Solubility
WLOGP
5.63
MLOGP
4.99
XLogP3
7.2
Consensus LogP
5.94
Log S (ESOL)
-6.14
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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