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CAS 6049-57-6 ethylmalonyl-coenzyme A molecular structure lightbox
CAS RN: 6049-57-6

ethylmalonyl-coenzyme A

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Batchno.20250108 1mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS6049-57-6
  • Purity/Analytical Methods: >99.0%
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6049-57-6 / 2-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]butanoic acid

Standard CAS: 6049-57-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6049-57-6
Multi CAS
Yes
Molecular Formula
C26H42N7O19P3S
Molecular Weight
881.600000
Exact Mass
881.146904
InChI
InChI=1S/C26H42N7O19P3S/c1-4-13(24(38)39)25(40)56-8-7-28-15(34)5-6-29-22(37)19(36)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-18(51-53(41,42)43)17(35)23(50-14)33-12-32-16-20(27)30-11-31-21(16)33/h11-14,17-19,23,35-36H,4-10H2,1-3H3,(H,28,34)(H,29,37)(H,38,39)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13?,14-,17-,18-,19+,23-/m1/s1
InChIKey
VUGZQVCBBBEZQE-MIZDRFBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
9
Fraction Csp3
0.65
Rotatable bonds
22
H-bond acceptors
20
H-bond donors
10
Molar refractivity
188.51
TPSA
400.93

LogP / Solubility

WLOGP
-1.22
MLOGP
-1
XLogP3
-5
Consensus LogP
-2.41
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

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)
-8.97

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
8

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