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CAS 1459687-89-8 GJ103 molecular structure lightbox
CAS RN: 1459687-89-8

GJ103

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  • Product code: starshine_CAS1459687-89-8
  • Purity/Analytical Methods: >99.0%
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1459687-89-8 / 2-[[4-(3-methoxyphenyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Standard CAS: 1459687-89-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1459687-89-8
Multi CAS
No
Molecular Formula
C16H14N4O3S
Molecular Weight
342.400000
Exact Mass
342.078661
SMILES
COC1=CC=CC(=C1)N2C(=NN=C2SCC(=O)O)C3=CC=CC=N3
InChI
InChI=1S/C16H14N4O3S/c1-23-12-6-4-5-11(9-12)20-15(13-7-2-3-8-17-13)18-19-16(20)24-10-14(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKey
GBVQSAZHPCDBDY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
89.5
TPSA
90.13

LogP / Solubility

WLOGP
2.51
MLOGP
2.23
XLogP3
2.1
Consensus LogP
2.28
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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