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CAS 1515855-97-6 JJKK 048 molecular structure lightbox
CAS RN: 1515855-97-6

JJKK 048

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250728 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1515855-97-6
  • Purity/Analytical Methods: >99.0%
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1515855-97-6 / [4-[bis(1,3-benzodioxol-5-yl)methyl]piperidin-1-yl]-(1,2,4-triazol-1-yl)methanone

Standard CAS: 1515855-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1515855-97-6
Multi CAS
No
Molecular Formula
C23H22N4O5
Molecular Weight
434.400000
Exact Mass
434.159020
SMILES
C1CN(CCC1C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C(=O)N6C=NC=N6
InChI
InChI=1S/C23H22N4O5/c28-23(27-12-24-11-25-27)26-7-5-15(6-8-26)22(16-1-3-18-20(9-16)31-13-29-18)17-2-4-19-21(10-17)32-14-30-19/h1-4,9-12,15,22H,5-8,13-14H2
InChIKey
CLSNATLUIXZPMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
3
H-bond acceptors
8
Molar refractivity
112.09
TPSA
87.94

LogP / Solubility

WLOGP
3.25
MLOGP
2.89
XLogP3
3.7
Consensus LogP
3.28
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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