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CAS 680622-70-2 O6-[4-(TRIFLUOROACETAMIDOMETHYL)BENZYL]GUANINE molecular structure lightbox
CAS RN: 680622-70-2

O6-[4-(TRIFLUOROACETAMIDOMETHYL)BENZYL]GUANINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250519 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS680622-70-2
  • Purity/Analytical Methods: >99.0%
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680622-70-2 / N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-2,2,2-trifluoroacetamide

Standard CAS: 680622-70-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
680622-70-2
Multi CAS
No
Molecular Formula
C15F3H13N6O2
Molecular Weight
366.300000
Exact Mass
366.105208
InChI
InChI=1S/C15H13F3N6O2/c16-15(17,18)13(25)20-5-8-1-3-9(4-2-8)6-26-12-10-11(22-7-21-10)23-14(19)24-12/h1-4,7H,5-6H2,(H,20,25)(H3,19,21,22,23,24)
InChIKey
AQFWAWXGBQPBIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
3
Molar refractivity
84.77
TPSA
118.81

LogP / Solubility

WLOGP
1.69
MLOGP
1.51
XLogP3
1.8
Consensus LogP
1.67
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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