CAS RN: 698999-85-8
β-Nicotinamide adenine dinucleotide phosphate sodium salt
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- Product code: starshine_CAS698999-85-8
- Purity/Analytical Methods: >99.0%
698999-85-8 / β-Nicotinamide adenine dinucleotide phosphate sodium salt
Basic Information
CAS
698999-85-8
Multi CAS
Yes
Molecular Formula
C21H29N7NAO17P3
Molecular Weight
767.400000
Exact Mass
767.073048
InChI
InChI=1S/C21H28N7O17P3.Na/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32;/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39);/p+1
InChIKey
ZUXQIVQXILFYQI-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
15
Fraction Csp3
0.48
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
9
Molar refractivity
156.04
TPSA
364.79
LogP / Solubility
WLOGP
-3.28
MLOGP
-2.82
XLogP3
-3.28
Consensus LogP
-3.13
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.73
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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