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CAS 38806-38-1 1,N6-ETHENO NAD molecular structure lightbox
CAS RN: 38806-38-1

1,N6-ETHENO NAD

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  • Product code: starshine_CAS38806-38-1
  • Purity/Analytical Methods: >99.0%
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38806-38-1 / [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate

Standard CAS: 38806-38-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
38806-38-1
Multi CAS
Yes
Molecular Formula
C23H27N7O14P2
Molecular Weight
687.400000
Exact Mass
687.109123
InChI
InChI=1S/C23H27N7O14P2/c24-19(35)11-2-1-4-28(6-11)22-17(33)15(31)12(42-22)7-40-45(36,37)44-46(38,39)41-8-13-16(32)18(34)23(43-13)30-10-26-14-20-25-3-5-29(20)9-27-21(14)30/h1-6,9-10,12-13,15-18,22-23,31-34H,7-8H2,(H3-,24,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,22-,23-/m1/s1
InChIKey
JCDBQDNBEQHDHK-BSLNIGMPSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
11
H-bond acceptors
18
H-bond donors
6
Molar refractivity
143.7
TPSA
299.48

LogP / Solubility

WLOGP
-2.98
MLOGP
-2.56
XLogP3
-4.8
Consensus LogP
-3.45
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately 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)
-9.03

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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