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CAS 25604-13-1 4-OXO-4-(3-PYRIDYLAMINO)BUTANOIC ACID molecular structure lightbox
CAS RN: 25604-13-1

4-OXO-4-(3-PYRIDYLAMINO)BUTANOIC ACID

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260606 50mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS25604-13-1
  • Purity/Analytical Methods: >99.0%
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25604-13-1 / 4-oxo-4-(pyridin-3-ylamino)butanoic acid

Standard CAS: 25604-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25604-13-1
Multi CAS
No
Molecular Formula
C9H10N2O3
Molecular Weight
194.190000
Exact Mass
194.069142
SMILES
C1=CC(=CN=C1)NC(=O)CCC(=O)O
InChI
InChI=1S/C9H10N2O3/c12-8(3-4-9(13)14)11-7-2-1-5-10-6-7/h1-2,5-6H,3-4H2,(H,11,12)(H,13,14)
InChIKey
CRCDHMGBWOILNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
49.74
TPSA
79.29

LogP / Solubility

WLOGP
0.88
MLOGP
0.78
XLogP3
-0.2
Consensus LogP
0.49
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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