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CAS 3687-45-4 OLEIC ACID OLEYL ESTER molecular structure lightbox
CAS RN: 3687-45-4

OLEIC ACID OLEYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250304 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS3687-45-4
  • Purity/Analytical Methods: >99.0%
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3687-45-4 / octadec-9-enyl octadec-9-enoate

Standard CAS: 3687-45-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3687-45-4
Multi CAS
Yes
Molecular Formula
C36H68O2
Molecular Weight
532.900000
Exact Mass
532.521931
InChI
InChI=1S/C36H68O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-35H2,1-2H3/b19-17-,20-18-
InChIKey
BARWIPMJPCRCTP-CLFAGFIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.86
Rotatable bonds
31
H-bond acceptors
2
Molar refractivity
169.86
TPSA
26.3

LogP / Solubility

WLOGP
12.6
MLOGP
11.13
XLogP3
15.5
Consensus LogP
13.08
Log S (ESOL)
-9.04
Class (ESOL)
Insoluble
Log S (Ali)
-13.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.31
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)
2.98

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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