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CAS 76009-37-5 POLYGLYCERYL-6 DIOLEATE molecular structure lightbox
CAS RN: 76009-37-5

POLYGLYCERYL-6 DIOLEATE

  • Product code: BeautyPersonalHomeCare-11098
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76009-37-5 / [2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]propoxy]propoxy]propoxy]propoxy]propyl] (Z)-octadec-9-enoate

Standard CAS: 76009-37-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76009-37-5
Multi CAS
Yes
Molecular Formula
C54H102O15
Molecular Weight
991.400000
Exact Mass
990.721873
InChI
InChI=1S/C54H102O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-53(61)68-45-51(59)43-66-41-49(57)39-64-37-47(55)35-63-36-48(56)38-65-40-50(58)42-67-44-52(60)46-69-54(62)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47-52,55-60H,3-16,21-46H2,1-2H3/b19-17-,20-18-
InChIKey
HWZAMIRTDQUMNN-CLFAGFIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
69
Fraction Csp3
0.89
Rotatable bonds
54
H-bond acceptors
15
H-bond donors
6
Molar refractivity
270.96
TPSA
220.13

LogP / Solubility

WLOGP
8.4
MLOGP
7.48
XLogP3
10.5
Consensus LogP
8.79
Log S (ESOL)
-7.71
Class (ESOL)
Insoluble
Log S (Ali)
-13.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.81

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
7

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