CAS RN: 192564-13-9
NEOTROFIN
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260208 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS192564-13-9
- Purity/Analytical Methods: >99.0%
192564-13-9 / potassium 4-[3-(6-oxo-1H-purin-9-yl)propanoylamino]benzoate
Basic Information
CAS
192564-13-9
Multi CAS
No
Molecular Formula
C15H12KN5O4
Molecular Weight
365.380000
Exact Mass
365.052635
SMILES
C1=CC(=CC=C1C(=O)[O-])NC(=O)CCN2C=NC3=C2N=CNC3=O.[K+]
InChI
InChI=1S/C15H13N5O4.K/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);/q;+1/p-1
InChIKey
MICLTPPSCUXHJT-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
15
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
82.17
TPSA
132.8
LogP / Solubility
WLOGP
-3.48
MLOGP
-3.05
XLogP3
-3.48
Consensus LogP
-3.34
Log S (ESOL)
-0.02
Class (ESOL)
Very soluble
Log S (Ali)
-0.04
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.26
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-7.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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