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CAS 20366-83-0 ortho-TOPOLIN(oT) molecular structure lightbox
CAS RN: 20366-83-0

ortho-TOPOLIN(oT)

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250616 25mg / 100mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS20366-83-0
  • Purity/Analytical Methods: >99.0%
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20366-83-0 / 2-[(7H-purin-6-ylamino)methyl]phenol

Standard CAS: 20366-83-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20366-83-0
Multi CAS
No
Molecular Formula
C12H11N5O
Molecular Weight
241.250000
Exact Mass
241.096360
SMILES
C1=CC=C(C(=C1)CNC2=NC=NC3=C2NC=N3)O
InChI
InChI=1S/C12H11N5O/c18-9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17)
InChIKey
AKOVXPNRITVXAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
67.12
TPSA
86.72

LogP / Solubility

WLOGP
1.67
MLOGP
1.48
XLogP3
1.6
Consensus LogP
1.58
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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