CAS RN: 1793052-96-6
SRS16-86
Product Availability
Choose a grade to view its available package options.
12 package records8 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250903 | 25mg / 50mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1793052-96-6
- Purity/Analytical Methods: >99.0%
1793052-96-6 / tert-butyl 4-(1-adamantylamino)-3-(pyrimidin-5-ylmethylideneamino)benzoate
Basic Information
CAS
1793052-96-6
Multi CAS
No
Molecular Formula
C26H32N4O2
Molecular Weight
432.600000
Exact Mass
432.252526
SMILES
CC(C)(C)OC(=O)C1=CC(=C(C=C1)NC23CC4CC(C2)CC(C4)C3)N=CC5=CN=CN=C5
InChI
InChI=1S/C26H32N4O2/c1-25(2,3)32-24(31)21-4-5-22(23(9-21)29-15-20-13-27-16-28-14-20)30-26-10-17-6-18(11-26)8-19(7-17)12-26/h4-5,9,13-19,30H,6-8,10-12H2,1-3H3
InChIKey
DFENTOUMMDWZAF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
125.42
TPSA
76.47
LogP / Solubility
WLOGP
5.56
MLOGP
4.92
XLogP3
5
Consensus LogP
5.16
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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