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CAS 138117-50-7 AIT 082 molecular structure lightbox
CAS RN: 138117-50-7

AIT 082

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Batchno.20250104 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS138117-50-7
  • Purity/Analytical Methods: >99.0%
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138117-50-7 / 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoic acid

Standard CAS: 138117-50-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138117-50-7
Multi CAS
No
Molecular Formula
C15H13N5O4
Molecular Weight
327.290000
Exact Mass
327.096754
SMILES
C1=CC(=CC=C1C(=O)O)NC(=O)CCN2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C15H13N5O4/c21-11(19-10-3-1-9(2-4-10)15(23)24)5-6-20-8-18-12-13(20)16-7-17-14(12)22/h1-4,7-8H,5-6H2,(H,19,21)(H,23,24)(H,16,17,22)
InChIKey
JMPOIZCOJJMTHI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
84.8
TPSA
129.97

LogP / Solubility

WLOGP
0.85
MLOGP
0.76
XLogP3
-0.3
Consensus LogP
0.44
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.12

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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