CAS RN: 1225493-18-4
(2-(4-ethynylphenyl)ethene-1,1,2-triyl)tribenzene
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1225493-18-4
- Purity/Analytical Methods: >99.0%
1225493-18-4 / 1-ethynyl-4-(1,2,2-triphenylethenyl)benzene
Basic Information
CAS
1225493-18-4
Multi CAS
No
Molecular Formula
C28H20
Molecular Weight
356.500000
Exact Mass
356.156501
SMILES
C#CC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H20/c1-2-22-18-20-26(21-19-22)28(25-16-10-5-11-17-25)27(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h1,3-21H
InChIKey
FAHRYGJKAWVULP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
24
Rotatable bonds
4
Molar refractivity
118.72
TPSA
0.0000
LogP / Solubility
WLOGP
6.68
MLOGP
5.89
XLogP3
8.2
Consensus LogP
6.92
Log S (ESOL)
-6.63
Class (ESOL)
Insoluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8
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)
-0.15
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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