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CAS 1639207-42-3 (Z)-2-Chloropropane-1,3-diyl Dioleate molecular structure lightbox
CAS RN: 1639207-42-3

(Z)-2-Chloropropane-1,3-diyl Dioleate

Product Availability

Available package options are listed below.

1 package records1 with current stock
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250125 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1639207-42-3
  • Purity/Analytical Methods: >99.0%
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1639207-42-3 / [2-chloro-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

Standard CAS: 1639207-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1639207-42-3
Multi CAS
No
Molecular Formula
C39H71ClO4
Molecular Weight
639.400000
Exact Mass
638.504088
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(Cl)COC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C39H71ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKey
DAZPTUUOSKRURB-CLFAGFIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.85
Rotatable bonds
34
H-bond acceptors
4
Molar refractivity
190.46
TPSA
52.6

LogP / Solubility

WLOGP
12.76
MLOGP
11.28
XLogP3
15.6
Consensus LogP
13.21
Log S (ESOL)
-9.6
Class (ESOL)
Insoluble
Log S (Ali)
-14.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.48
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)
2.44

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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