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CAS 916262-57-2 3-(pyridin-3-yl)butanoic acid molecular structure lightbox
CAS RN: 916262-57-2

3-(pyridin-3-yl)butanoic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251209 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS916262-57-2
  • Purity/Analytical Methods: >99.0%
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916262-57-2 / 3-pyridin-3-ylbutanoic acid

Standard CAS: 916262-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
916262-57-2
Multi CAS
No
Molecular Formula
C9H11NO2
Molecular Weight
165.190000
Exact Mass
165.078979
InChI
InChI=1S/C9H11NO2/c1-7(5-9(11)12)8-3-2-4-10-6-8/h2-4,6-7H,5H2,1H3,(H,11,12)
InChIKey
SHXGPDZSJHUZIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.9
TPSA
50.19

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
0.9
Consensus LogP
1.34
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately 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)
-2.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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