CAS RN: 1798871-31-4
Centrinone-B
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260317 | 2mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1798871-31-4
- Purity/Analytical Methods: >99.0%
1798871-31-4 / 2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-piperidin-1-ylpyrimidin-4-amine
Basic Information
CAS
1798871-31-4
Multi CAS
No
Molecular Formula
C27H27F2N7O5S2
Molecular Weight
631.700000
Exact Mass
631.148316
SMILES
CC1=CC(=NN1)NC2=C(C(=NC(=N2)SC3=C(C=C(C=C3)S(=O)(=O)CC4=C(C(=CC=C4)[N+](=O)[O-])F)F)N5CCCCC5)OC
InChI
InChI=1S/C27H27F2N7O5S2/c1-16-13-22(34-33-16)30-25-24(41-2)26(35-11-4-3-5-12-35)32-27(31-25)42-21-10-9-18(14-19(21)28)43(39,40)15-17-7-6-8-20(23(17)29)36(37)38/h6-10,13-14H,3-5,11-12,15H2,1-2H3,(H2,30,31,32,33,34)
InChIKey
UPZNTUYHCRQOIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
23
Fraction Csp3
0.3
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
2
Molar refractivity
155.72
TPSA
156.24
LogP / Solubility
WLOGP
5.56
MLOGP
4.95
XLogP3
5.5
Consensus LogP
5.34
Log S (ESOL)
-7
Class (ESOL)
Insoluble
Log S (Ali)
-8.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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