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CAS 133882-79-8 Eicosyl ferulate molecular structure lightbox
CAS RN: 133882-79-8

Eicosyl ferulate

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  • Product code: starshine_CAS133882-79-8
  • Purity/Analytical Methods: >99.0%
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133882-79-8 / icosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 133882-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133882-79-8
Multi CAS
No
Molecular Formula
C30H50O4
Molecular Weight
474.700000
Exact Mass
474.370910
SMILES
CCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C30H50O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-30(32)24-22-27-21-23-28(31)29(26-27)33-2/h21-24,26,31H,3-20,25H2,1-2H3/b24-22+
InChIKey
UBNJQWYYWIBSGN-ZNTNEXAZSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
22
H-bond acceptors
4
H-bond donors
1
Molar refractivity
143.43
TPSA
55.76

LogP / Solubility

WLOGP
9
MLOGP
7.95
XLogP3
11.8
Consensus LogP
9.58
Log S (ESOL)
-7.13
Class (ESOL)
Insoluble
Log S (Ali)
-9.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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