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CAS 890588-01-9 ([1,2,4]triazolo[4,3-b]pyridazin-6-ylthio)acetic acid molecular structure lightbox
CAS RN: 890588-01-9

([1,2,4]triazolo[4,3-b]pyridazin-6-ylthio)acetic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250612 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS890588-01-9
  • Purity/Analytical Methods: >99.0%
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890588-01-9 / 2-([1,2,4]triazolo[4,3-b]pyridazin-6-ylsulfanyl)acetic acid

Standard CAS: 890588-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
890588-01-9
Multi CAS
No
Molecular Formula
C7H6N4O2S
Molecular Weight
210.220000
Exact Mass
210.021147
InChI
InChI=1S/C7H6N4O2S/c12-7(13)3-14-6-2-1-5-9-8-4-11(5)10-6/h1-2,4H,3H2,(H,12,13)
InChIKey
LGIFSYZPQLJHEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
49.14
TPSA
80.38

LogP / Solubility

WLOGP
0.3
MLOGP
0.27
XLogP3
0.2
Consensus LogP
0.26
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.79

Drug-likeness / Medicinal Chemistry

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

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