![CAS 161582-11-2 (4-BROMOPHENYL)[3-FLUORO-4-[[6-(METHYL-2-PROPENYLAMINO)HEXYL]OXY]PHENYL]-METHANONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/161582-11-2.gif)
CAS RN: 161582-11-2
(4-BROMOPHENYL)[3-FLUORO-4-[[6-(METHYL-2-PROPENYLAMINO)HEXYL]OXY]PHENYL]-METHANONE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS161582-11-2
- Purity/Analytical Methods: >99.0%
161582-11-2 / (4-bromophenyl)-[2-fluoro-4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]methanone
Basic Information
CAS
161582-11-2
Multi CAS
No
Molecular Formula
C23H27BrFNO2
Molecular Weight
448.400000
Exact Mass
447.120920
SMILES
CN(CCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=C(C=C2)Br)F)CC=C
InChI
InChI=1S/C23H27BrFNO2/c1-3-14-26(2)15-6-4-5-7-16-28-20-12-13-21(22(25)17-20)23(27)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey
CMYCCJYVZIMDFU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
115.63
TPSA
29.54
LogP / Solubility
WLOGP
5.88
MLOGP
5.2
XLogP3
6.1
Consensus LogP
5.73
Log S (ESOL)
-5.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.89
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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