CAS RN: 847727-81-5
AAT-008
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260603 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS847727-81-5
- Purity/Analytical Methods: >99.0%
847727-81-5 / 4-[(1S)-1-[[5-chloro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]ethyl]benzoic acid
Basic Information
CAS
847727-81-5
Multi CAS
No
Molecular Formula
C21H16CLFN2O4
Molecular Weight
414.800000
Exact Mass
414.078263
InChI
InChI=1S/C21H16ClFN2O4/c1-12(13-5-7-14(8-6-13)21(27)28)25-19(26)18-9-15(22)11-24-20(18)29-17-4-2-3-16(23)10-17/h2-12H,1H3,(H,25,26)(H,27,28)/t12-/m0/s1
InChIKey
FKXDPPYCCKCVCW-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
105
TPSA
88.52
LogP / Solubility
WLOGP
4.86
MLOGP
4.3
XLogP3
4.1
Consensus LogP
4.42
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.11
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)
-1.8
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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