CAS RN: 897732-93-3
JNJ-38431055
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12 package records10 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250204 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS897732-93-3
- Purity/Analytical Methods: >99.0%
897732-93-3 / propan-2-yl 4-[5-methoxy-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)amino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
Basic Information
CAS
897732-93-3
Multi CAS
No
Molecular Formula
C21H29N5O6S
Molecular Weight
479.600000
Exact Mass
479.183855
InChI
InChI=1S/C21H29N5O6S/c1-13(2)31-21(27)26-10-8-15(9-11-26)32-20-18(30-4)19(22-12-23-20)25-16-6-7-17(24-14(16)3)33(5,28)29/h6-7,12-13,15H,8-11H2,1-5H3,(H,22,23,25)
InChIKey
WPDCHTSXOPUOII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
1
Molar refractivity
120.79
TPSA
132.84
LogP / Solubility
WLOGP
2.72
MLOGP
2.43
XLogP3
2.5
Consensus LogP
2.55
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
Class (SILICOS-IT)
Slightly soluble
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)
-3.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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