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CAS 2436762-87-5 1-Pentanone, 2-amino-4-methyl-1-[(2S)-2-methyl-2-oxiranyl]-, (2R)-rel-, 2,2,2-trifluoroacetate (1:1) molecular structure lightbox
CAS RN: 2436762-87-5

1-Pentanone, 2-amino-4-methyl-1-[(2S)-2-methyl-2-oxiranyl]-, (2R)-rel-, 2,2,2-trifluoroacetate (1:1)

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Batchno.20250413 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2436762-87-5
  • Purity/Analytical Methods: >99.0%
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2436762-87-5 / (2R)-2-amino-4-methyl-1-[(2S)-2-methyloxiran-2-yl]pentan-1-one;2,2,2-trifluoroacetic acid

Standard CAS: 2436762-87-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2436762-87-5
Multi CAS
No
Molecular Formula
C11H18F3NO4
Molecular Weight
285.260000
Exact Mass
285.118793
SMILES
CC(C)C[C@H](C(=O)[C@@]1(CO1)C)N.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C9H17NO2.C2HF3O2/c1-6(2)4-7(10)8(11)9(3)5-12-9;3-2(4,5)1(6)7/h6-7H,4-5,10H2,1-3H3;(H,6,7)/t7-,9+;/m1./s1
InChIKey
OWGGQBZQMQMPBI-JXLXBRSFSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.82
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
60.49
TPSA
92.92

LogP / Solubility

WLOGP
1.35
MLOGP
1.2
XLogP3
1.35
Consensus LogP
1.3
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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