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CAS 8007-70-3 ILLICIUM VERUM (ANISE) FRUIT/SEED OIL molecular structure lightbox
CAS RN: 8007-70-3

ILLICIUM VERUM (ANISE) FRUIT/SEED OIL

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8007-70-3 / 2-[bis[2-(12-hydroxyoctadec-9-enoyloxy)ethyl]amino]ethyl 12-hydroxyoctadec-9-enoate

Standard CAS: 8007-70-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
8007-70-3
Multi CAS
Yes
Molecular Formula
C60H111NO9
Molecular Weight
990.500000
Exact Mass
989.825884
InChI
InChI=1S/C60H111NO9/c1-4-7-10-31-40-55(62)43-34-25-19-13-16-22-28-37-46-58(65)68-52-49-61(50-53-69-59(66)47-38-29-23-17-14-20-26-35-44-56(63)41-32-11-8-5-2)51-54-70-60(67)48-39-30-24-18-15-21-27-36-45-57(64)42-33-12-9-6-3/h25-27,34-36,55-57,62-64H,4-24,28-33,37-54H2,1-3H3
InChIKey
JOLSSKSFGRJXSN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Fraction Csp3
0.85
Rotatable bonds
54
H-bond acceptors
10
H-bond donors
3
Molar refractivity
291.84
TPSA
142.83

LogP / Solubility

WLOGP
14.94
MLOGP
13.24
XLogP3
17.8
Consensus LogP
15.33
Log S (ESOL)
-11.83
Class (ESOL)
Insoluble
Log S (Ali)
-18.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.98
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.85

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
5.5

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