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CAS 2055172-43-3 ML-226 molecular structure lightbox
CAS RN: 2055172-43-3

ML-226

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Batchno.20250721 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2055172-43-3
  • Purity/Analytical Methods: >99.0%
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2055172-43-3 / (2-ethylpiperidin-1-yl)-[4-[hydroxy(diphenyl)methyl]triazol-2-yl]methanone

Standard CAS: 2055172-43-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2055172-43-3
Multi CAS
No
Molecular Formula
C23H26N4O2
Molecular Weight
390.500000
Exact Mass
390.205576
SMILES
CCC1CCCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O
InChI
InChI=1S/C23H26N4O2/c1-2-20-15-9-10-16-26(20)22(28)27-24-17-21(25-27)23(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,29H,2,9-10,15-16H2,1H3
InChIKey
DGRUIUDIVFCWMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.44
TPSA
71.25

LogP / Solubility

WLOGP
3.79
MLOGP
3.36
XLogP3
4.3
Consensus LogP
3.82
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-2.41

Drug-likeness / Medicinal Chemistry

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

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