CAS RN: 350820-13-2
KYNURENIC-3,5,6,7,8-D5 ACID
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS350820-13-2
- Purity/Analytical Methods: >99.0%
350820-13-2 / 3,5,6,7,8-pentadeuterio-4-hydroxyquinoline-2-carboxylic acid
Basic Information
CAS
350820-13-2
Multi CAS
Yes
Molecular Formula
C10H7NO3
Molecular Weight
194.200000
Exact Mass
194.073977
InChI
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/i1D,2D,3D,4D,5D
InChIKey
HCZHHEIFKROPDY-RALIUCGRSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.37
TPSA
70.42
LogP / Solubility
WLOGP
1.64
MLOGP
1.44
XLogP3
1.7
Consensus LogP
1.59
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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