![CAS 1942-31-0 1-[4-(2-PHENYLETH-1-YNYL)PHENYL]ETHAN-1-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1942-31-0.gif)
CAS RN: 1942-31-0
1-[4-(2-PHENYLETH-1-YNYL)PHENYL]ETHAN-1-ONE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1942-31-0
- Purity/Analytical Methods: >99.0%
1942-31-0 / 1-[4-(2-phenylethynyl)phenyl]ethanone
Basic Information
CAS
1942-31-0
Multi CAS
No
Molecular Formula
C16H12O
Molecular Weight
220.260000
Exact Mass
220.088815
SMILES
CC(=O)C1=CC=C(C=C1)C#CC2=CC=CC=C2
InChI
InChI=1S/C16H12O/c1-13(17)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,1H3
InChIKey
QCYZMMVPXNWSJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
68.87
TPSA
17.07
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
3.6
Consensus LogP
3.26
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.73
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
1.5
Safety & Transport
GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501
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