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CAS 1426395-62-1 IBJIXNLLGSRECE-YYRBTATQSA-N molecular structure lightbox
CAS RN: 1426395-62-1

IBJIXNLLGSRECE-YYRBTATQSA-N

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250701 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1426395-62-1
  • Purity/Analytical Methods: >99.0%
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1426395-62-1 / (2-chloro-1,1,2,3,3-pentadeuterio-3-hexadecanoyloxypropyl) hexadecanoate

Standard CAS: 1426395-62-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1426395-62-1
Multi CAS
No
Molecular Formula
C35H67ClO4
Molecular Weight
592.400000
Exact Mass
591.504172
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCCCC)Cl)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C35H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-31-33(36)32-40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3/i31D2,32D2,33D
InChIKey
IBJIXNLLGSRECE-YYRBTATQSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.94
Rotatable bonds
32
H-bond acceptors
4
Molar refractivity
172.18
TPSA
52.6

LogP / Solubility

WLOGP
11.64
MLOGP
10.29
XLogP3
15.3
Consensus LogP
12.41
Log S (ESOL)
-8.7
Class (ESOL)
Insoluble
Log S (Ali)
-12.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.98
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.96

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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