CAS RN: 2359649-81-1
INDEX NAME NOT YET ASSIGNED
Product Availability
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10 package records8 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260603 | 1mg / 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2359649-81-1
- Purity/Analytical Methods: >99.0%
2359649-81-1 / (3S,7R,17S)-12-fluoro-17-methyl-2,16-dioxa-8,14,19,23,24,26-hexazahexacyclo[22.3.1.03,7.08,27.010,15.021,25]octacosa-1(28),10(15),11,13,21(25),22,26-heptaen-20-one
Basic Information
CAS
2359649-81-1
Multi CAS
No
Molecular Formula
C21H21FN6O3
Molecular Weight
424.400000
Exact Mass
424.165917
SMILES
C[C@H]1CNC(=O)C2=C3N=C4C(=CN3N=C2)O[C@H]5CCC[C@H]5N4CC6=C(O1)N=CC(=C6)F
InChI
InChI=1S/C21H21FN6O3/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29)/t11-,15+,16-/m0/s1
InChIKey
BYYQDEOVMILBQT-XZJROXQQSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.43
H-bond acceptors
8
H-bond donors
1
Molar refractivity
107.84
TPSA
93.88
LogP / Solubility
WLOGP
2.09
MLOGP
1.87
XLogP3
1.8
Consensus LogP
1.92
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9
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