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CAS 25924-78-1 N-[10-(13,14-Methylenedioxyphenyl)-7(E),9(Z)-pentadienoyl]-pyrrolidine molecular structure lightbox
CAS RN: 25924-78-1

N-[10-(13,14-Methylenedioxyphenyl)-7(E),9(Z)-pentadienoyl]-pyrrolidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250613 1mg / 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS25924-78-1
  • Purity/Analytical Methods: >99.0%
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25924-78-1 / 5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one

Standard CAS: 25924-78-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25924-78-1
Multi CAS
No
Molecular Formula
C16H17NO3
Molecular Weight
271.310000
Exact Mass
271.120843
SMILES
C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2
InChIKey
GQIJYUMTOUBHSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
76.55
TPSA
38.77

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
3.1
Consensus LogP
2.67
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.95
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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