CAS RN: 23210-22-2
3-METHYL-1-PHENYLINDOLIN-2-ONE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS23210-22-2
- Purity/Analytical Methods: >99.0%
23210-22-2 / 3-methyl-1-phenyl-3H-indol-2-one
Basic Information
CAS
23210-22-2
Multi CAS
No
Molecular Formula
C15H13NO
Molecular Weight
223.270000
Exact Mass
223.099714
SMILES
CC1C2=CC=CC=C2N(C1=O)C3=CC=CC=C3
InChI
InChI=1S/C15H13NO/c1-11-13-9-5-6-10-14(13)16(15(11)17)12-7-3-2-4-8-12/h2-11H,1H3
InChIKey
DJKASMOURATDIE-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
1
Molar refractivity
68.45
TPSA
20.31
LogP / Solubility
WLOGP
3.47
MLOGP
3.05
XLogP3
3.1
Consensus LogP
3.21
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-1.62
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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