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CAS 130603-59-7 piperafizine A molecular structure lightbox
CAS RN: 130603-59-7

piperafizine A

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250216 1mg / 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS130603-59-7
  • Purity/Analytical Methods: >99.0%
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130603-59-7 / (3Z,6Z)-3,6-dibenzylidene-1-methylpiperazine-2,5-dione

Standard CAS: 130603-59-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130603-59-7
Multi CAS
No
Molecular Formula
C19H16N2O2
Molecular Weight
304.300000
Exact Mass
304.121178
SMILES
CN1/C(=C\C2=CC=CC=C2)/C(=O)N/C(=C\C3=CC=CC=C3)/C1=O
InChI
InChI=1S/C19H16N2O2/c1-21-17(13-15-10-6-3-7-11-15)18(22)20-16(19(21)23)12-14-8-4-2-5-9-14/h2-13H,1H3,(H,20,22)/b16-12-,17-13-
InChIKey
DILBTCUXPAXMSM-MCOFMCJXSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
91.57
TPSA
54.86

LogP / Solubility

WLOGP
0.73
MLOGP
0.66
XLogP3
3.1
Consensus LogP
1.5
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

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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