CAS RN: 103422-67-9
5-bromo-3-methyl-2,3-dihydro-1H-inden-1-one
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS103422-67-9
- Purity/Analytical Methods: >99.0%
103422-67-9 / 5-bromo-3-methyl-2,3-dihydroinden-1-one
5-Bromo-3-methyl-2,3-dihydro-1h-inden-1-one | 5-bromo-3-methyl-indan-1-one | MFCD27941059
Basic Information
CAS
103422-67-9
Multi CAS
No
Molecular Formula
C10H9BrO
Molecular Weight
225.080000
Exact Mass
223.983680
SMILES
CC1CC(=O)C2=C1C=C(C=C2)Br
InChI
InChI=1S/C10H9BrO/c1-6-4-10(12)8-3-2-7(11)5-9(6)8/h2-3,5-6H,4H2,1H3
InChIKey
ONXDKQYLMJPELK-UHFFFAOYSA-N
Synonyms
5-Bromo-3-methyl-2,3-dihydro-1h-inden-1-one
5-bromo-3-methyl-indan-1-one
MFCD27941059
5-bromo-3-methyl-2,3-dihydroinden-1-one
SCHEMBL4419838
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
1
Molar refractivity
51.5
TPSA
17.07
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
2.7
Consensus LogP
2.87
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-1.86
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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