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CAS 5287-46-7 Prenisteine molecular structure lightbox
CAS RN: 5287-46-7

Prenisteine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250211 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5287-46-7
  • Purity/Analytical Methods: >99.0%
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5287-46-7 / (2R)-2-amino-3-(3-methylbut-2-enylsulfanyl)propanoic acid

Standard CAS: 5287-46-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5287-46-7
Multi CAS
Yes
Molecular Formula
C8H15NO2S
Molecular Weight
189.280000
Exact Mass
189.082350
InChI
InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKey
ULHWZNASVJIOEM-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.37
TPSA
63.32

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
-1.2
Consensus LogP
0.29
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.4
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)
-3.1

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
2

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