CAS RN: 14049-90-2
Oxobis(picolinato)vanadium
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS14049-90-2
- Purity/Analytical Methods: >99.0%
14049-90-2 / oxovanadium;bis(pyridine-2-carboxylic acid)
Basic Information
CAS
14049-90-2
Multi CAS
No
Molecular Formula
C12H10N2O5V
Molecular Weight
313.160000
Exact Mass
313.002929
SMILES
C1=CC=NC(=C1)C(=O)O.C1=CC=NC(=C1)C(=O)O.O=[V]
InChI
InChI=1S/2C6H5NO2.O.V/c2*8-6(9)5-3-1-2-4-7-5;;/h2*1-4H,(H,8,9);;
InChIKey
YRISQIRIVKXKBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.08
TPSA
117.45
LogP / Solubility
WLOGP
1.44
MLOGP
1.28
XLogP3
1.44
Consensus LogP
1.39
Log S (ESOL)
-3
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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