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CAS 223763-80-2 Bestatin (trifluoroacetate) molecular structure lightbox
CAS RN: 223763-80-2

Bestatin (trifluoroacetate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250912 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS223763-80-2
  • Purity/Analytical Methods: >99.0%
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223763-80-2 / (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

Standard CAS: 223763-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223763-80-2
Multi CAS
No
Molecular Formula
C18H25F3N2O6
Molecular Weight
422.400000
Exact Mass
422.166471
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C16H24N2O4.C2HF3O2/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11;3-2(4,5)1(6)7/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22);(H,6,7)/t12-,13+,14+;/m1./s1
InChIKey
UOALAMWBTXFYPB-UDYGKFQRSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
5
Molar refractivity
96.84
TPSA
149.95

LogP / Solubility

WLOGP
1.17
MLOGP
1.05
XLogP3
1.17
Consensus LogP
1.13
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

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)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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