CAS RN: 1222784-84-0
1,3,5-tris(4′-hydroxy-5‘-formylphenyl)benzene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260525 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Guangdong, Shanghai | 15 business days | Inquiry |
- Product code: starshine_CAS1222784-84-0
- Purity/Analytical Methods: >99.0%
1222784-84-0 / 5-[3,5-bis(3-formyl-4-hydroxyphenyl)phenyl]-2-hydroxybenzaldehyde
Basic Information
CAS
1222784-84-0
Multi CAS
No
Molecular Formula
C27H18O6
Molecular Weight
438.400000
Exact Mass
438.110338
SMILES
C1=CC(=C(C=C1C2=CC(=CC(=C2)C3=CC(=C(C=C3)O)C=O)C4=CC(=C(C=C4)O)C=O)C=O)O
InChI
InChI=1S/C27H18O6/c28-13-22-7-16(1-4-25(22)31)19-10-20(17-2-5-26(32)23(8-17)14-29)12-21(11-19)18-3-6-27(33)24(9-18)15-30/h1-15,31-33H
InChIKey
KPOWNIMTMAZCNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
123.91
TPSA
111.9
LogP / Solubility
WLOGP
5.24
MLOGP
4.64
XLogP3
5.8
Consensus LogP
5.23
Log S (ESOL)
-6
Class (ESOL)
Insoluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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