CAS RN: 28593-92-2
Docosyl caffeate
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260302 | 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS28593-92-2
- Purity/Analytical Methods: >99.0%
28593-92-2 / docosyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Basic Information
CAS
28593-92-2
Multi CAS
Yes
Molecular Formula
C31H52O4
Molecular Weight
488.700000
Exact Mass
488.386560
InChI
InChI=1S/C31H52O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-31(34)25-23-28-22-24-29(32)30(33)27-28/h22-25,27,32-33H,2-21,26H2,1H3/b25-23+
InChIKey
GUWHMEMJBCLEBP-WJTDDFOZSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
23
H-bond acceptors
4
H-bond donors
2
Molar refractivity
147.78
TPSA
66.76
LogP / Solubility
WLOGP
9.48
MLOGP
8.37
XLogP3
13.3
Consensus LogP
10.38
Log S (ESOL)
-7.45
Class (ESOL)
Insoluble
Log S (Ali)
-10.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.46
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)
1.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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