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CAS 333415-38-6 7-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE molecular structure lightbox
CAS RN: 333415-38-6

7-(4-TERT-BUTYLBENZYL)-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260625 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS333415-38-6
  • Purity/Analytical Methods: >99.0%
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333415-38-6 / 7-[(4-tert-butylphenyl)methyl]-1,3-dimethylpurine-2,6-dione

Standard CAS: 333415-38-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
333415-38-6
Multi CAS
Yes
Molecular Formula
C18H22N4O2
Molecular Weight
326.400000
Exact Mass
326.174276
InChI
InChI=1S/C18H22N4O2/c1-18(2,3)13-8-6-12(7-9-13)10-22-11-19-15-14(22)16(23)21(5)17(24)20(15)4/h6-9,11H,10H2,1-5H3
InChIKey
ZFZAIHKQJBMYLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.39
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
94.46
TPSA
61.82

LogP / Solubility

WLOGP
1.78
MLOGP
1.58
XLogP3
2.8
Consensus LogP
2.05
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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