CAS RN: 83413-09-6
METRONIDAZOLE-D3 SOLUTION
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS83413-09-6
- Purity/Analytical Methods: >99.0%
83413-09-6 / 2-[5-nitro-2-(trideuteriomethyl)imidazol-1-yl]ethanol
Basic Information
CAS
83413-09-6
Multi CAS
No
Molecular Formula
C6H9N3O3
Molecular Weight
174.170000
Exact Mass
174.083221
InChI
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/i1D3
InChIKey
VAOCPAMSLUNLGC-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
40.7
TPSA
81.19
LogP / Solubility
WLOGP
0.09
MLOGP
0.08
Consensus LogP
0.06
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
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)
-3.7
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
1.5
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