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CAS 92128-87-5 HYDROGENATED LECITHIN molecular structure lightbox
CAS RN: 92128-87-5

HYDROGENATED LECITHIN

  • Product code: BeautyPersonalHomeCare-6163
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92128-87-5 / (3-hexadecanoyloxy-2-octadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

Standard CAS: 92128-87-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
92128-87-5
Multi CAS
Yes
Molecular Formula
C42H84NO8P
Molecular Weight
762.100000
Exact Mass
761.593456
InChI
InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
InChIKey
PZNPLUBHRSSFHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Fraction Csp3
0.95
Rotatable bonds
40
H-bond acceptors
8
Molar refractivity
213.11
TPSA
111.19

LogP / Solubility

WLOGP
11.39
MLOGP
10.09
XLogP3
14.5
Consensus LogP
11.99
Log S (ESOL)
-9.1
Class (ESOL)
Insoluble
Log S (Ali)
-14.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.87
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)
0.72

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
5

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