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CAS 843652-71-1 3-(5-Fluoro-1H-indol-3-yl)-2-methyl-propionic acid molecular structure lightbox
CAS RN: 843652-71-1

3-(5-Fluoro-1H-indol-3-yl)-2-methyl-propionic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260622 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS843652-71-1
  • Purity/Analytical Methods: >99.0%
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843652-71-1 / 3-(5-fluoro-1H-indol-3-yl)-2-methylpropanoic acid

Standard CAS: 843652-71-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
843652-71-1
Multi CAS
No
Molecular Formula
C12FH12NO2
Molecular Weight
221.230000
Exact Mass
221.085207
InChI
InChI=1S/C12H12FNO2/c1-7(12(15)16)4-8-6-14-11-3-2-9(13)5-10(8)11/h2-3,5-7,14H,4H2,1H3,(H,15,16)
InChIKey
BLEQJARIPMGEMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
2
Molar refractivity
58.76
TPSA
53.09

LogP / Solubility

WLOGP
2.57
MLOGP
2.26
XLogP3
3
Consensus LogP
2.61
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

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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