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CAS 80441-57-2 6-ACETYLTHIOHEXANOIC ACID 97 molecular structure lightbox
CAS RN: 80441-57-2

6-ACETYLTHIOHEXANOIC ACID 97

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250311 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS80441-57-2
  • Purity/Analytical Methods: >99.0%
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80441-57-2 / 6-acetylsulfanylhexanoic acid

Standard CAS: 80441-57-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80441-57-2
Multi CAS
Yes
Molecular Formula
C8H14O3S
Molecular Weight
190.260000
Exact Mass
190.066365
InChI
InChI=1S/C8H14O3S/c1-7(9)12-6-4-2-3-5-8(10)11/h2-6H2,1H3,(H,10,11)
InChIKey
PIFIISOIFYMVLS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.24
TPSA
54.37

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.2
Consensus LogP
1.6
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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