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CAS 888482-17-5 11,12-De(methylenedioxy)danuphylline molecular structure lightbox
CAS RN: 888482-17-5

11,12-De(methylenedioxy)danuphylline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251126 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS888482-17-5
  • Purity/Analytical Methods: >99.0%
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888482-17-5 / dimethyl (1R,9S,12R,17S)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.01,9.02,7.012,17]icosa-2,4,6-triene-8,9-dicarboxylate

Standard CAS: 888482-17-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
888482-17-5
Multi CAS
Yes
Molecular Formula
C23H26N2O6
Molecular Weight
426.500000
Exact Mass
426.179087
InChI
InChI=1S/C23H26N2O6/c1-30-19(28)23-10-9-21-8-5-11-24(14-26)18(21)22(23,13-15(27)12-21)16-6-3-4-7-17(16)25(23)20(29)31-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,21+,22+,23+/m0/s1
InChIKey
OMANQXKGUWJXTD-JBJBFBLISA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
109.45
TPSA
93.22

LogP / Solubility

WLOGP
2.19
MLOGP
1.95
XLogP3
1.4
Consensus LogP
1.85
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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