CAS RN: 127566-70-5
OLEIC ACID BEHENYL ESTER
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS127566-70-5
- Purity/Analytical Methods: >99.0%
127566-70-5 / docosyl (Z)-octadec-9-enoate
Basic Information
CAS
127566-70-5
Multi CAS
No
Molecular Formula
C40H78O2
Molecular Weight
591.000000
Exact Mass
590.600182
SMILES
CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C40H78O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h18,24H,3-17,19-23,25-39H2,1-2H3/b24-18-
InChIKey
QKPJNZCOIFUYNE-MOHJPFBDSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Fraction Csp3
0.93
Rotatable bonds
36
H-bond acceptors
2
Molar refractivity
188.42
TPSA
26.3
LogP / Solubility
WLOGP
14.39
MLOGP
12.71
XLogP3
18.6
Consensus LogP
15.23
Log S (ESOL)
-10.19
Class (ESOL)
Insoluble
Log S (Ali)
-14.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.76
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)
3.89
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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