CAS RN: 66248-97-3
5-Chloro-3-methyl-2,3-dihydro-1H-inden-1-one
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS66248-97-3
- Purity/Analytical Methods: >99.0%
66248-97-3 / 5-chloro-3-methyl-2,3-dihydroinden-1-one
Basic Information
CAS
66248-97-3
Multi CAS
No
Molecular Formula
C10H9CLO
Molecular Weight
180.630000
Exact Mass
180.034193
InChI
InChI=1S/C10H9ClO/c1-6-4-10(12)8-3-2-7(11)5-9(6)8/h2-3,5-6H,4H2,1H3
InChIKey
ZHPCICJTYBOCBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
Molar refractivity
48.81
TPSA
17.07
LogP / Solubility
WLOGP
3.03
MLOGP
2.66
XLogP3
2.6
Consensus LogP
2.76
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-1.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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