CAS RN: 16619-14-0
2-PHENYL-2,3-DIHYDRO-4-QUINOLONE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS16619-14-0
- Purity/Analytical Methods: >99.0%
16619-14-0 / 2-phenyl-2,3-dihydro-1H-quinolin-4-one
Basic Information
CAS
16619-14-0
Multi CAS
No
Molecular Formula
C15H13NO
Molecular Weight
223.270000
Exact Mass
223.099714
SMILES
C1C(NC2=CC=CC=C2C1=O)C3=CC=CC=C3
InChI
InChI=1S/C15H13NO/c17-15-10-14(11-6-2-1-3-7-11)16-13-9-5-4-8-12(13)15/h1-9,14,16H,10H2
InChIKey
PUCZUBFZQVSURB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
68.2
TPSA
29.1
LogP / Solubility
WLOGP
3.43
MLOGP
3.02
XLogP3
2.9
Consensus LogP
3.12
Log S (ESOL)
-3.84
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
Class (SILICOS-IT)
Slightly 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)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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)
