CAS RN: 4812-40-2
Hydroxymetronidazole
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS4812-40-2
- Purity/Analytical Methods: >99.0%
4812-40-2 / 2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol
Basic Information
CAS
4812-40-2
Multi CAS
No
Molecular Formula
C6H9N3O4
Molecular Weight
187.150000
Exact Mass
187.059306
InChI
InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2
InChIKey
AEHPOYAOLCAMIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
41.89
TPSA
101.42
LogP / Solubility
WLOGP
-0.72
MLOGP
-0.64
XLogP3
-1.3
Consensus LogP
-0.89
Log S (ESOL)
-0.56
Class (ESOL)
Very soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.38
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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