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CAS 101959-37-9 Octacosyl (E)-ferulate molecular structure lightbox
CAS RN: 101959-37-9

Octacosyl (E)-ferulate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS101959-37-9
  • Purity/Analytical Methods: >99.0%
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101959-37-9 / octacosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Standard CAS: 101959-37-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101959-37-9
Multi CAS
Yes
Molecular Formula
C38H66O4
Molecular Weight
586.900000
Exact Mass
586.496111
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC
InChI
InChI=1S/C38H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-33-42-38(40)32-30-35-29-31-36(39)37(34-35)41-2/h29-32,34,39H,3-28,33H2,1-2H3/b32-30+
InChIKey
PIGLOISSVVAGBD-NHQGMKOOSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
6
Fraction Csp3
0.76
Rotatable bonds
30
H-bond acceptors
4
H-bond donors
1
Molar refractivity
180.37
TPSA
55.76

LogP / Solubility

WLOGP
12.12
MLOGP
10.71
XLogP3
16.1
Consensus LogP
12.98
Log S (ESOL)
-9.24
Class (ESOL)
Insoluble
Log S (Ali)
-13.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.13
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)
2.3

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
4

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