CAS RN: 142888-69-5
6 ETHOXY-1-INDANONE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS142888-69-5
- Purity/Analytical Methods: >99.0%
142888-69-5 / 6-ethoxy-2,3-dihydroinden-1-one
Basic Information
CAS
142888-69-5
Multi CAS
No
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
SMILES
CCOC1=CC2=C(CCC2=O)C=C1
InChI
InChI=1S/C11H12O2/c1-2-13-9-5-3-8-4-6-11(12)10(8)7-9/h3,5,7H,2,4,6H2,1H3
InChIKey
FXWIWVFACNRFHI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
50.26
TPSA
26.3
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
2
Consensus LogP
2.05
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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