CAS RN: 272122-56-2
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260309 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS272122-56-2
- Purity/Analytical Methods: >99.0%
272122-56-2 / [2-hydroxy-2-(4-hydroxyphenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic Information
CAS
272122-56-2
Multi CAS
No
Molecular Formula
C18H18O6
Molecular Weight
330.300000
Exact Mass
330.110338
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCC(C2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C18H18O6/c1-23-17-10-12(2-8-15(17)20)3-9-18(22)24-11-16(21)13-4-6-14(19)7-5-13/h2-10,16,19-21H,11H2,1H3/b9-3+
InChIKey
CLQSQZGNPFWGAE-YCRREMRBSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
87.72
TPSA
96.22
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.3
Consensus LogP
2.27
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.52
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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