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CAS 57659-38-8 GAMMA-ACETYLENIC GABA molecular structure lightbox
CAS RN: 57659-38-8

GAMMA-ACETYLENIC GABA

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250221 1mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS57659-38-8
  • Purity/Analytical Methods: >99.0%
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57659-38-8 / 4-aminohex-5-ynoic acid

Standard CAS: 57659-38-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
57659-38-8
Multi CAS
Yes
Molecular Formula
C6H9NO2
Molecular Weight
127.140000
Exact Mass
127.063329
InChI
InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)
InChIKey
BJNIHWSOVCDBHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
33.68
TPSA
63.32

LogP / Solubility

WLOGP
-0.19
MLOGP
-0.17
XLogP3
-3
Consensus LogP
-1.12
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.47
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very 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)
-3.63

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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