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CAS 20332-12-1 1H-Isoindole-1,3(2H)-dione, 2-octadecyl- molecular structure lightbox
CAS RN: 20332-12-1

1H-Isoindole-1,3(2H)-dione, 2-octadecyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251213 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS20332-12-1
  • Purity/Analytical Methods: >99.0%
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20332-12-1 / 2-octadecylisoindole-1,3-dione

Standard CAS: 20332-12-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20332-12-1
Multi CAS
No
Molecular Formula
C26H41NO2
Molecular Weight
399.600000
Exact Mass
399.313730
SMILES
CCCCCCCCCCCCCCCCCCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-27-25(28)23-20-17-18-21-24(23)26(27)29/h17-18,20-21H,2-16,19,22H2,1H3
InChIKey
BCZUGMNWRQGHFP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
17
H-bond acceptors
2
Molar refractivity
121.36
TPSA
37.38

LogP / Solubility

WLOGP
7.54
MLOGP
6.66
XLogP3
10.3
Consensus LogP
8.17
Log S (ESOL)
-6.1
Class (ESOL)
Insoluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.56
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.2

Drug-likeness / Medicinal Chemistry

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

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