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CAS 8001-78-3 HYDROGENATED CASTOR OIL molecular structure lightbox
CAS RN: 8001-78-3

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8001-78-3 / 2,3-bis(12-hydroxyoctadecanoyloxy)propyl 12-hydroxyoctadecanoate

Standard CAS: 8001-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
8001-78-3
Multi CAS
No
Molecular Formula
C57H110O9
Molecular Weight
939.500000
Exact Mass
938.814985
InChI
InChI=1S/C57H110O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h51-54,58-60H,4-50H2,1-3H3
InChIKey
WCOXQTXVACYMLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Fraction Csp3
0.95
Rotatable bonds
53
H-bond acceptors
9
H-bond donors
3
Molar refractivity
274.61
TPSA
139.59

LogP / Solubility

WLOGP
15.68
MLOGP
13.89
XLogP3
19.5
Consensus LogP
16.36
Log S (ESOL)
-12.05
Class (ESOL)
Insoluble
Log S (Ali)
-18.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.14
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)
2.68

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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