CAS RN: 8001-25-0
OLEA EUROPAEA (OLIVE) FRUIT OIL
- Product code: BeautyPersonalHomeCare-8937
8001-25-0 / ethyl hexadecanoate;ethyl (9Z,12Z)-octadeca-9,12-dienoate;ethyl octadecanoate;ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate;ethyl (Z)-octadec-9-enoate
Basic Information
CAS
8001-25-0
Multi CAS
Yes
Molecular Formula
C98H184O10
Molecular Weight
1522.500000
Exact Mass
1522.392307
InChI
InChI=1S/C20H40O2.C20H38O2.C20H36O2.C20H34O2.C18H36O2/c4*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-19H2,1-2H3;11-12H,3-10,13-19H2,1-2H3;8-9,11-12H,3-7,10,13-19H2,1-2H3;5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3;3-17H2,1-2H3/b;12-11-;9-8-,12-11-;6-5-,9-8-,12-11-;
InChIKey
NWUIOBPENFDKLG-IBAIYALWSA-N
Computed Properties
Structural Parameters
Heavy atom count
108
Fraction Csp3
0.83
Rotatable bonds
77
H-bond acceptors
10
Molar refractivity
471.1
TPSA
131.5
LogP / Solubility
WLOGP
31.93
MLOGP
28.26
XLogP3
31.93
Consensus LogP
30.71
Log S (ESOL)
-24.31
Class (ESOL)
Insoluble
Log S (Ali)
-35.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-45.3
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
10.66
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
