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CAS 1459196-65-6 4-Fluoro-l-leucine ethyl ester and pyridine sulfate compounds molecular structure lightbox
CAS RN: 1459196-65-6

4-Fluoro-l-leucine ethyl ester and pyridine sulfate compounds

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Batchno.20250526 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINF905487
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1459196-65-6 / bis(ethyl (2S)-2-amino-4-fluoro-4-methylpentanoate);pyridine;sulfuric acid

Standard CAS: 1459196-65-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1459196-65-6
Multi CAS
No
Molecular Formula
C21H41F2N3O12S2
Molecular Weight
629.700000
Exact Mass
629.209972
SMILES
CCOC(=O)[C@H](CC(C)(C)F)N.CCOC(=O)[C@H](CC(C)(C)F)N.C1=CC=NC=C1.OS(=O)(=O)O.OS(=O)(=O)O
InChI
InChI=1S/2C8H16FNO2.C5H5N.2H2O4S/c2*1-4-12-7(11)6(10)5-8(2,3)9;1-2-4-6-5-3-1;2*1-5(2,3)4/h2*6H,4-5,10H2,1-3H3;1-5H;2*(H2,1,2,3,4)/t2*6-;;;/m00.../s1
InChIKey
RMQYTIVBGOQETG-KRJWQGBVSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
6
Molar refractivity
141.42
TPSA
266.73

LogP / Solubility

WLOGP
1.81
MLOGP
1.64
XLogP3
1.81
Consensus LogP
1.75
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.28

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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