![CAS 853929-59-6 2-[4-[[3-(4-Bromophenyl)-1-oxo-2-propenyl]amino]-3-fluorophenyl]-5-benzoxazoleaceticacid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/853929-59-6.gif)
CAS RN: 853929-59-6
2-[4-[[3-(4-Bromophenyl)-1-oxo-2-propenyl]amino]-3-fluorophenyl]-5-benzoxazoleaceticacid
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS853929-59-6
- Purity/Analytical Methods: >99.0%
853929-59-6 / 2-[2-[4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetic acid
Basic Information
CAS
853929-59-6
Multi CAS
Yes
Molecular Formula
BC24H16N2O4Rf
Molecular Weight
495.300000
Exact Mass
494.027750
InChI
InChI=1S/C24H16BrFN2O4/c25-17-6-1-14(2-7-17)4-10-22(29)27-19-8-5-16(13-18(19)26)24-28-20-11-15(12-23(30)31)3-9-21(20)32-24/h1-11,13H,12H2,(H,27,29)(H,30,31)/b10-4+
InChIKey
LKBXWNYXDMSFQU-ONNFQVAWSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
21
Fraction Csp3
0.04
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
122.55
TPSA
92.43
LogP / Solubility
WLOGP
5.68
MLOGP
5.03
XLogP3
4.9
Consensus LogP
5.2
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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