CAS RN: 529-96-4
PYRIDOXAMINE-5′-PHOSPHATE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS529-96-4
- Purity/Analytical Methods: >99.0%
529-96-4 / [4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridinyl]methyl dihydrogen phosphate
Basic Information
CAS
529-96-4
Multi CAS
Yes
Molecular Formula
C8H13N2O5P
Molecular Weight
248.170000
Exact Mass
248.056209
InChI
InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKey
ZMJGSOSNSPKHNH-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
4
Molar refractivity
55.36
TPSA
125.9
LogP / Solubility
WLOGP
0.16
MLOGP
0.15
XLogP3
-4.4
Consensus LogP
-1.36
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.71
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-4.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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