CAS RN: 671793-16-1
HOOCMIMNTF2
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS671793-16-1
- Purity/Analytical Methods: >99.0%
671793-16-1 / bis(trifluoromethylsulfonyl)azanide;2-(3-methylimidazol-3-ium-1-yl)acetic acid
Basic Information
CAS
671793-16-1
Multi CAS
Yes
Molecular Formula
C8F6H9N3O6S2
Molecular Weight
421.300000
Exact Mass
420.983696
InChI
InChI=1S/C6H8N2O2.C2F6NO4S2/c1-7-2-3-8(5-7)4-6(9)10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h2-3,5H,4H2,1H3;/q;-1/p+1
InChIKey
PFMBEKPTRVTVDM-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
66.55
TPSA
128.49
LogP / Solubility
WLOGP
0.46
MLOGP
0.43
XLogP3
0.46
Consensus LogP
0.45
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly 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)
-4.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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