CAS RN: 2170746-95-7
2170746-95-7
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260103 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2170746-95-7
- Purity/Analytical Methods: >99.0%
2170746-95-7 / ethyl 2-methylsulfanyl-4-(3-oxo-1,4-diazaspiro[5.5]undecan-1-yl)pyrimidine-5-carboxylate
Basic Information
CAS
2170746-95-7
Multi CAS
No
Molecular Formula
C17H24N4O3S
Molecular Weight
364.500000
Exact Mass
364.156912
SMILES
CCOC(=O)C1=CN=C(N=C1N2CC(=O)NCC23CCCCC3)SC
InChI
InChI=1S/C17H24N4O3S/c1-3-24-15(23)12-9-18-16(25-2)20-14(12)21-10-13(22)19-11-17(21)7-5-4-6-8-17/h9H,3-8,10-11H2,1-2H3,(H,19,22)
InChIKey
BEJVKNKQDAKPCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
95.94
TPSA
84.42
LogP / Solubility
WLOGP
2.01
MLOGP
1.79
XLogP3
2.5
Consensus LogP
2.1
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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