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CAS 25209-52-3 (1-hydroxycyclopentyl)phenylacetic acid molecular structure lightbox
CAS RN: 25209-52-3

(1-hydroxycyclopentyl)phenylacetic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251104 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS25209-52-3
  • Purity/Analytical Methods: >99.0%
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25209-52-3 / 2-(1-hydroxycyclopentyl)-2-phenylacetic acid

Standard CAS: 25209-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25209-52-3
Multi CAS
No
Molecular Formula
C13H16O3
Molecular Weight
220.260000
Exact Mass
220.109944
SMILES
C1CCC(C1)(C(C2=CC=CC=C2)C(=O)O)O
InChI
InChI=1S/C13H16O3/c14-12(15)11(10-6-2-1-3-7-10)13(16)8-4-5-9-13/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)
InChIKey
MHVVPVXRMHIATI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.24
TPSA
57.53

LogP / Solubility

WLOGP
2.16
MLOGP
1.9
XLogP3
2.4
Consensus LogP
2.15
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly 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)
-2.53

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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