![CAS 64499-89-4 Acetic acid, 2,2′-[1,2,4,5-tetrazine-3,6-diylbis(thio)]bis- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/64499-89-4.gif)
CAS RN: 64499-89-4
Acetic acid, 2,2′-[1,2,4,5-tetrazine-3,6-diylbis(thio)]bis- (9CI)
Product Availability
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS64499-89-4
- Purity/Analytical Methods: >99.0%
64499-89-4 / 2-[[6-(carboxymethylsulfanyl)-1,2,4,5-tetrazin-3-yl]sulfanyl]acetic acid
Basic Information
CAS
64499-89-4
Multi CAS
No
Molecular Formula
C6H6N4O4S2
Molecular Weight
262.300000
Exact Mass
261.983047
InChI
InChI=1S/C6H6N4O4S2/c11-3(12)1-15-5-7-9-6(10-8-5)16-2-4(13)14/h1-2H2,(H,11,12)(H,13,14)
InChIKey
RUEFGOUVGKFAEQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
54.34
TPSA
126.16
LogP / Solubility
WLOGP
-0.38
MLOGP
-0.33
XLogP3
-0.5
Consensus LogP
-0.4
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-4.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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