CAS RN: 113364-57-1
3-Bromo-1-Indan-5-Yl-Propan-1-One
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- Product code: starshine_CAS113364-57-1
- Purity/Analytical Methods: >99.0%
113364-57-1 / 3-bromo-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
3-Bromo-1-indan-5-yl-propan-1-one | 3-Bromo-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one | MFCD19238848
Basic Information
CAS
113364-57-1
Multi CAS
No
Molecular Formula
C12H13BrO
Molecular Weight
253.130000
Exact Mass
252.014980
SMILES
C1CC2=C(C1)C=C(C=C2)C(=O)CCBr
InChI
InChI=1S/C12H13BrO/c13-7-6-12(14)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2
InChIKey
VUQOQAUOKOWPMU-UHFFFAOYSA-N
Synonyms
3-Bromo-1-indan-5-yl-propan-1-one
3-Bromo-1-(2,3-dihydro-1H-inden-5-yl)propan-1-one
MFCD19238848
1-Propanone, 3-bromo-1-(2,3-dihydro-1H-inden-5-yl)-
AKOS022371026
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
61.21
TPSA
17.07
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly 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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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