CAS RN: 1800465-47-7
KRN5
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250215 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1800465-47-7
- Purity/Analytical Methods: >99.0%
1800465-47-7 / 21-[(2-fluorophenyl)methyl]-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one
Basic Information
CAS
1800465-47-7
Multi CAS
No
Molecular Formula
C27H22FNO5
Molecular Weight
459.500000
Exact Mass
459.148201
SMILES
COC1=C(C2=C(C=C1)C(=C3C4=CC5=C(C=C4CCN3C2=O)OCO5)CC6=CC=CC=C6F)OC
InChI
InChI=1S/C27H22FNO5/c1-31-21-8-7-17-19(11-16-5-3-4-6-20(16)28)25-18-13-23-22(33-14-34-23)12-15(18)9-10-29(25)27(30)24(17)26(21)32-2/h3-8,12-13H,9-11,14H2,1-2H3
InChIKey
WSIOACCDMOKVNM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
125.78
TPSA
58.92
LogP / Solubility
WLOGP
4.7
MLOGP
4.17
XLogP3
4.5
Consensus LogP
4.46
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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