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CAS 2055172-60-4 (R)-KT109 molecular structure lightbox
CAS RN: 2055172-60-4

(R)-KT109

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Batchno.20251007 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2055172-60-4
  • Purity/Analytical Methods: >99.0%
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2055172-60-4 / [(2R)-2-benzylpiperidin-1-yl]-[4-(4-phenylphenyl)triazol-1-yl]methanone

Standard CAS: 2055172-60-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055172-60-4
Multi CAS
No
Molecular Formula
C27H26N4O
Molecular Weight
422.500000
Exact Mass
422.210661
SMILES
C1CCN([C@H](C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H26N4O/c32-27(30-18-8-7-13-25(30)19-21-9-3-1-4-10-21)31-20-26(28-29-31)24-16-14-23(15-17-24)22-11-5-2-6-12-22/h1-6,9-12,14-17,20,25H,7-8,13,18-19H2/t25-/m1/s1
InChIKey
JKJMWHULJIOKPJ-RUZDIDTESA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
23
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
126.18
TPSA
51.02

LogP / Solubility

WLOGP
5.68
MLOGP
5.02
XLogP3
5.7
Consensus LogP
5.47
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

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

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