![CAS 850559-54-5 4-[4-(4-formylphenyl)-2,3,5,6-tetramethylphenyl]benzaldehyde molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/850559-54-5.gif)
CAS RN: 850559-54-5
4-[4-(4-formylphenyl)-2,3,5,6-tetramethylphenyl]benzaldehyde
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- Product code: starshine_CAS850559-54-5
- Purity/Analytical Methods: >99.0%
850559-54-5 / 4-[4-(4-formylphenyl)-2,3,5,6-tetramethylphenyl]benzaldehyde
Basic Information
CAS
850559-54-5
Multi CAS
No
Molecular Formula
C24H22O2
Molecular Weight
342.400000
Exact Mass
342.161980
InChI
InChI=1S/C24H22O2/c1-15-16(2)24(22-11-7-20(14-26)8-12-22)18(4)17(3)23(15)21-9-5-19(13-25)6-10-21/h5-14H,1-4H3
InChIKey
SOGBYRYNMDXUPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
107.04
TPSA
34.14
LogP / Solubility
WLOGP
5.88
MLOGP
5.19
XLogP3
5.6
Consensus LogP
5.56
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.25
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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