CAS RN: 2254001-81-3
ZK824859
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260519 | 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2254001-81-3
- Purity/Analytical Methods: >99.0%
2254001-81-3 / 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
Basic Information
CAS
2254001-81-3
Multi CAS
No
Molecular Formula
C22H20F2N2O4
Molecular Weight
414.400000
Exact Mass
414.139113
SMILES
CCC(C(=O)O)OC1=C(C=C(C(=N1)OC2=CC=CC(=C2)C3=CC=CC(=C3)CN)F)F
InChI
InChI=1S/C22H20F2N2O4/c1-2-19(22(27)28)30-21-18(24)11-17(23)20(26-21)29-16-8-4-7-15(10-16)14-6-3-5-13(9-14)12-25/h3-11,19H,2,12,25H2,1H3,(H,27,28)
InChIKey
ZDHMLADHONAIES-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.18
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
106.34
TPSA
94.67
LogP / Solubility
WLOGP
4.52
MLOGP
4
XLogP3
1.9
Consensus LogP
3.47
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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