CAS RN: 1926206-27-0
2-hydroxy-5-(1,2,2-triphenylethenyl)- Benzaldehyde
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1926206-27-0
- Purity/Analytical Methods: >99.0%
1926206-27-0 / 2-hydroxy-5-(1,2,2-triphenylethenyl)benzaldehyde
Basic Information
CAS
1926206-27-0
Multi CAS
No
Molecular Formula
C27H20O2
Molecular Weight
376.400000
Exact Mass
376.146330
SMILES
C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC(=C(C=C3)O)C=O)C4=CC=CC=C4
InChI
InChI=1S/C27H20O2/c28-19-24-18-23(16-17-25(24)29)27(22-14-8-3-9-15-22)26(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-19,29H
InChIKey
GIQJKFIDRDPTSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
24
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
117.84
TPSA
37.3
LogP / Solubility
WLOGP
6.21
MLOGP
5.49
XLogP3
7.6
Consensus LogP
6.43
Log S (ESOL)
-6.37
Class (ESOL)
Insoluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.86
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
Yes
Log Kp (skin permeation)
-0.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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