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CAS 1352523-65-9 1352523-65-9 molecular structure lightbox
CAS RN: 1352523-65-9

1352523-65-9

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  • Product code: starshine_CAS1352523-65-9
  • Purity/Analytical Methods: >99.0%
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1352523-65-9 / 2-hydroxy-5-[tris(3-formyl-4-hydroxyphenyl)methyl]benzaldehyde

Standard CAS: 1352523-65-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352523-65-9
Multi CAS
No
Molecular Formula
C29H20O8
Molecular Weight
496.500000
Exact Mass
496.115818
SMILES
C1=CC(=C(C=C1C(C2=CC(=C(C=C2)O)C=O)(C3=CC(=C(C=C3)O)C=O)C4=CC(=C(C=C4)O)C=O)C=O)O
InChI
InChI=1S/C29H20O8/c30-13-17-9-21(1-5-25(17)34)29(22-2-6-26(35)18(10-22)14-31,23-3-7-27(36)19(11-23)15-32)24-4-8-28(37)20(12-24)16-33/h1-16,34-37H
InChIKey
XLAQIJUJESBMLX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.03
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
132.96
TPSA
149.2

LogP / Solubility

WLOGP
4.14
MLOGP
3.68
XLogP3
5.6
Consensus LogP
4.47
Log S (ESOL)
-5.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-2.81

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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