CAS RN: 2203540-92-3
4H-Indol-4-one, 3-(4-fluorophenyl)-1,5,6,7-tetrahydro-1-methyl-
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2203540-92-3
- Purity/Analytical Methods: >99.0%
2203540-92-3 / 3-(4-fluorophenyl)-1-methyl-6,7-dihydro-5H-indol-4-one
Basic Information
CAS
2203540-92-3
Multi CAS
No
Molecular Formula
C15H14FNO
Molecular Weight
243.280000
Exact Mass
243.105942
SMILES
CN1C=C(C2=C1CCCC2=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C15H14FNO/c1-17-9-12(10-5-7-11(16)8-6-10)15-13(17)3-2-4-14(15)18/h5-9H,2-4H2,1H3
InChIKey
SGTZWOFSCAAJCD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
68.08
TPSA
22
LogP / Solubility
WLOGP
3.35
MLOGP
2.95
XLogP3
2.5
Consensus LogP
2.93
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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