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CAS 32140-51-5 ACETYL COENZYME A (C2:0) LITHIUM molecular structure lightbox
CAS RN: 32140-51-5

ACETYL COENZYME A (C2:0) LITHIUM

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  • Product code: starshine_CAS32140-51-5
  • Purity/Analytical Methods: >99.0%
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32140-51-5 / trilithium;[(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] hydrogen phosphate

Standard CAS: 32140-51-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
32140-51-5
Multi CAS
Yes
Molecular Formula
C23H35Li3N7O17P3S
Molecular Weight
827.500000
Exact Mass
827.150310
InChI
InChI=1S/C23H38N7O17P3S.3Li/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30;;;/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38);;;/q;3*+1/p-3/t13-,16-,17-,18+,22-;;;/m1.../s1
InChIKey
FTRFBNATWBKIQU-JHJDYNLLSA-K

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
9
Fraction Csp3
0.65
Rotatable bonds
19
H-bond acceptors
22
H-bond donors
6
Molar refractivity
166.12
TPSA
372.12

LogP / Solubility

WLOGP
-12.2
MLOGP
-10.66
XLogP3
-12.2
Consensus LogP
-11.69
Log S (ESOL)
3.85
Class (ESOL)
Highly soluble
Log S (Ali)
2.46
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.81
Class (SILICOS-IT)
Highly 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)
-16.43

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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