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CAS 22971-62-6 5-OXO-5-(2-THIENYL)VALERIC ACID molecular structure lightbox
CAS RN: 22971-62-6

5-OXO-5-(2-THIENYL)VALERIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260611 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS22971-62-6
  • Purity/Analytical Methods: >99.0%
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22971-62-6 / 5-oxo-5-thiophen-2-ylpentanoic acid

Standard CAS: 22971-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22971-62-6
Multi CAS
No
Molecular Formula
C9H10O3S
Molecular Weight
198.240000
Exact Mass
198.035065
SMILES
C1=CSC(=C1)C(=O)CCCC(=O)O
InChI
InChI=1S/C9H10O3S/c10-7(3-1-5-9(11)12)8-4-2-6-13-8/h2,4,6H,1,3,5H2,(H,11,12)
InChIKey
GSQMRVFOHNXKOR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.14
TPSA
54.37

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
1.4
Consensus LogP
1.84
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.36
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)
-2.38

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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