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CAS 1429636-72-5 Doxofylline Impurity 6 molecular structure lightbox
CAS RN: 1429636-72-5

Doxofylline Impurity 6

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250913 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1429636-72-5
  • Purity/Analytical Methods: >99.0%
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1429636-72-5 / 7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione

Standard CAS: 1429636-72-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429636-72-5
Multi CAS
No
Molecular Formula
C11H16N4O4
Molecular Weight
268.270000
Exact Mass
268.117155
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(OC)OC
InChI
InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7(18-3)19-4/h6-7H,5H2,1-4H3
InChIKey
WUIMHDSPSQXXIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
68.02
TPSA
80.28

LogP / Solubility

WLOGP
-0.95
MLOGP
-0.83
XLogP3
-0.7
Consensus LogP
-0.83
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.08
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
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)
-5.03

Drug-likeness / Medicinal Chemistry

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

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