CAS RN: 5714-73-8
Methenamine hippurate
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS5714-73-8
- Purity/Analytical Methods: >99.0%
5714-73-8 / 2-benzamidoacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
Basic Information
CAS
5714-73-8
Multi CAS
No
Molecular Formula
C15H21N5O3
Molecular Weight
319.360000
Exact Mass
319.164440
InChI
InChI=1S/C9H9NO3.C6H12N4/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5H,6H2,(H,10,13)(H,11,12);1-6H2
InChIKey
ROAIXOJGRFKICW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
82.97
TPSA
79.36
LogP / Solubility
WLOGP
-0.52
MLOGP
-0.44
XLogP3
-0.52
Consensus LogP
-0.49
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.67
Class (SILICOS-IT)
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)
-5.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
7.5
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