CAS RN: 66148-15-0
NICOTINIC-D4 ACID
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS66148-15-0
- Purity/Analytical Methods: >99.0%
66148-15-0 / 2,4,5,6-tetradeuteriopyridine-3-carboxylic acid
Basic Information
CAS
66148-15-0
Multi CAS
Yes
Molecular Formula
C6H5NO2
Molecular Weight
127.130000
Exact Mass
127.057135
InChI
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/i1D,2D,3D,4D
InChIKey
PVNIIMVLHYAWGP-RHQRLBAQSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.2
TPSA
50.19
LogP / Solubility
WLOGP
0.78
MLOGP
0.68
XLogP3
0.4
Consensus LogP
0.62
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
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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