CAS RN: 9005-07-6
Polyoxyethylene dioleate ether
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS9005-07-6
- Purity/Analytical Methods: >99.0%
9005-07-6 / 2-octadec-9-enoyloxyethyl octadec-9-enoate
Basic Information
CAS
9005-07-6
Multi CAS
Yes
Molecular Formula
C38H70O4
Molecular Weight
591.000000
Exact Mass
590.527411
InChI
InChI=1S/C38H70O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(39)41-35-36-42-38(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3
InChIKey
NKSOSPOXQKNIKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Fraction Csp3
0.84
Rotatable bonds
33
H-bond acceptors
4
Molar refractivity
180.82
TPSA
52.6
LogP / Solubility
WLOGP
12.15
MLOGP
10.74
XLogP3
15
Consensus LogP
12.63
Log S (ESOL)
-8.98
Class (ESOL)
Insoluble
Log S (Ali)
-13.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.54
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)
2.3
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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