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CAS 47296-49-1 1-HEXADECYL-PYRROLE-2,5-DIONE molecular structure lightbox
CAS RN: 47296-49-1

1-HEXADECYL-PYRROLE-2,5-DIONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS47296-49-1
  • Purity/Analytical Methods: >99.0%
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47296-49-1 / 1-hexadecylpyrrole-2,5-dione

Standard CAS: 47296-49-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
47296-49-1
Multi CAS
No
Molecular Formula
C20H35NO2
Molecular Weight
321.500000
Exact Mass
321.266779
InChI
InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19(22)16-17-20(21)23/h16-17H,2-15,18H2,1H3
InChIKey
QKMBVFKXQWIKOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.8
Rotatable bonds
15
H-bond acceptors
2
Molar refractivity
96.17
TPSA
37.38

LogP / Solubility

WLOGP
5.39
MLOGP
4.76
XLogP3
8.1
Consensus LogP
6.08
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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