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CAS 97845-80-2 BRL 42222 molecular structure lightbox
CAS RN: 97845-80-2

BRL 42222

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260409 50mg / 100mg / 250mg Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS97845-80-2
  • Purity/Analytical Methods: >99.0%
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97845-80-2 / [4-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)butyl] acetate

Standard CAS: 97845-80-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
97845-80-2
Multi CAS
No
Molecular Formula
C12H17N5O4
Molecular Weight
295.290000
Exact Mass
295.128054
InChI
InChI=1S/C12H17N5O4/c1-7(19)21-5-8(4-18)2-3-17-6-14-9-10(17)15-12(13)16-11(9)20/h6,8,18H,2-5H2,1H3,(H3,13,15,16,20)
InChIKey
UBPBRZXGEFQVAT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
3
Molar refractivity
74.39
TPSA
136.12

LogP / Solubility

WLOGP
-0.74
MLOGP
-0.64
XLogP3
-1.4
Consensus LogP
-0.93
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-5.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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