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CAS 866893-90-5 Aftin-4 molecular structure lightbox
CAS RN: 866893-90-5

Aftin-4

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7 package records7 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260521 100mg In stock Inquiry
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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250719 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINA897399
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866893-90-5 / (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

Standard CAS: 866893-90-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
866893-90-5
Multi CAS
Yes
Molecular Formula
C20H28N6O
Molecular Weight
368.500000
Exact Mass
368.232460
InChI
InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChIKey
YPYWONAECUVKHY-MRXNPFEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
109.04
TPSA
79.1

LogP / Solubility

WLOGP
3.23
MLOGP
2.86
XLogP3
3.3
Consensus LogP
3.13
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68

Drug-likeness / Medicinal Chemistry

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

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