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CAS 153758-25-9 4,5-Dihydroxy-6-((trifluoroacetyl)amino)-3-piperidinecarboxylic acid ( 3S-(3alpha,4alpha,5alpha,6beta))- molecular structure lightbox
CAS RN: 153758-25-9

4,5-Dihydroxy-6-((trifluoroacetyl)amino)-3-piperidinecarboxylic acid ( 3S-(3alpha,4alpha,5alpha,6beta))-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250409 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS153758-25-9
  • Purity/Analytical Methods: >99.0%
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153758-25-9 / (3S,4S,5R,6R)-4,5-dihydroxy-6-[(2,2,2-trifluoroacetyl)amino]piperidine-3-carboxylic acid

Standard CAS: 153758-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
153758-25-9
Multi CAS
No
Molecular Formula
C8H11F3N2O5
Molecular Weight
272.180000
Exact Mass
272.062006
SMILES
C1[C@@H]([C@@H]([C@@H]([C@H](N1)NC(=O)C(F)(F)F)O)O)C(=O)O
InChI
InChI=1S/C8H11F3N2O5/c9-8(10,11)7(18)13-5-4(15)3(14)2(1-12-5)6(16)17/h2-5,12,14-15H,1H2,(H,13,18)(H,16,17)/t2-,3-,4-,5+/m0/s1
InChIKey
UOPZEWVVILIZJY-NEEWWZBLSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
5
Molar refractivity
49.13
TPSA
118.89

LogP / Solubility

WLOGP
-1.98
MLOGP
-1.74
XLogP3
-3.3
Consensus LogP
-2.34
Log S (ESOL)
-0.15
Class (ESOL)
Very soluble
Log S (Ali)
-0.36
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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