CAS RN: 16619-12-8
2-phenyl-2,3-dihydroinden-1-one
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS16619-12-8
- Purity/Analytical Methods: >99.0%
16619-12-8 / 2-phenyl-2,3-dihydroinden-1-one
Basic Information
CAS
16619-12-8
Multi CAS
No
Molecular Formula
C15H12O
Molecular Weight
208.250000
Exact Mass
208.088815
SMILES
C1C(C(=O)C2=CC=CC=C21)C3=CC=CC=C3
InChI
InChI=1S/C15H12O/c16-15-13-9-5-4-8-12(13)10-14(15)11-6-2-1-3-7-11/h1-9,14H,10H2
InChIKey
OCLCRYNZYRSURW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
63.66
TPSA
17.07
LogP / Solubility
WLOGP
3.21
MLOGP
2.83
XLogP3
3.4
Consensus LogP
3.15
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 16620-61-4 HEXAHYDRO-PYRROLO[1,2-A]PYRAZIN-1-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/16620-61-4.gif)
