![CAS 728919-94-6 3-(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-trifluoromethyl-phenyl)-propanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/728919-94-6.gif)
CAS RN: 728919-94-6
3-(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-trifluoromethyl-phenyl)-propanoic acid
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS728919-94-6
- Purity/Analytical Methods: >99.0%
728919-94-6 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
Basic Information
CAS
728919-94-6
Multi CAS
No
Molecular Formula
C25F3H20NO4
Molecular Weight
455.400000
Exact Mass
455.134443
InChI
InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)22(13-23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)
InChIKey
CUOIPSCYWJDJNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.64
TPSA
75.63
LogP / Solubility
WLOGP
5.76
MLOGP
5.1
XLogP3
5
Consensus LogP
5.29
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
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)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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