CAS RN: 186611-11-0
SU5204
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260501 | 1ml | In stock | Inquiry |
- Product code: LINS899743
186611-11-0 / (3Z)-3-[(2-ethoxyphenyl)methylidene]-1H-indol-2-one
Basic Information
CAS
186611-11-0
Multi CAS
No
Molecular Formula
C17H15NO2
Molecular Weight
265.310000
Exact Mass
265.110279
SMILES
CCOC1=CC=CC=C1/C=C\2/C3=CC=CC=C3NC2=O
InChI
InChI=1S/C17H15NO2/c1-2-20-16-10-6-3-7-12(16)11-14-13-8-4-5-9-15(13)18-17(14)19/h3-11H,2H2,1H3,(H,18,19)/b14-11-
InChIKey
MEZFKCPUSMBMAY-KAMYIIQDSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.55
TPSA
38.33
LogP / Solubility
WLOGP
3.58
MLOGP
3.16
XLogP3
3.2
Consensus LogP
3.31
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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