CAS RN: 86-08-8
3-ACETYLPYRIDINE ADENINE DINUCLEOTIDE
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7 package records5 with current stock2 grade groups
- Product code: starshine_CAS86-08-8
- Purity/Analytical Methods: >99.0%
86-08-8 / [5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
Basic Information
CAS
86-08-8
Multi CAS
Yes
Molecular Formula
C22H28N6O14P2
Molecular Weight
662.400000
Exact Mass
662.113874
InChI
InChI=1S/C22H28N6O14P2/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(40-21)6-38-43(34,35)42-44(36,37)39-7-13-16(31)18(33)22(41-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-33H,6-7H2,1H3,(H3-,23,24,25,34,35,36,37)
InChIKey
KPVQNXLUPNWQHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
15
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
18
H-bond donors
6
Molar refractivity
138.64
TPSA
295.07
LogP / Solubility
WLOGP
-2.54
MLOGP
-2.18
XLogP3
-5.2
Consensus LogP
-3.31
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-8.57
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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