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CAS 187100-75-0 MYRISTOYL COENZYME A C14:0 LITHIUM SALT molecular structure lightbox
CAS RN: 187100-75-0

MYRISTOYL COENZYME A C14:0 LITHIUM SALT

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  • Product code: starshine_CAS187100-75-0
  • Purity/Analytical Methods: >99.0%
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187100-75-0 / tetralithium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-tetradecanoylsulfanylethylamino)propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate

Standard CAS: 187100-75-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187100-75-0
Multi CAS
No
Molecular Formula
C35H58Li4N7O17P3S
Molecular Weight
1001.700000
Exact Mass
1001.346289
SMILES
[Li+].[Li+].[Li+].[Li+].CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
InChI
InChI=1S/C35H62N7O17P3S.4Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42;;;;/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50);;;;/q;4*+1/p-4/t24-,28-,29-,30+,34-;;;;/m1..../s1
InChIKey
DMIGQCYHWKIMOK-RUVUOEETSA-J

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
9
Fraction Csp3
0.77
Rotatable bonds
31
H-bond acceptors
23
H-bond donors
5
Molar refractivity
219.3
TPSA
374.95

LogP / Solubility

WLOGP
-11.15
MLOGP
-9.71
XLogP3
-11.15
Consensus LogP
-10.67
Log S (ESOL)
2.92
Class (ESOL)
Highly soluble
Log S (Ali)
0.27
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
-0.64
Class (SILICOS-IT)
Very 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)
-16.74

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
7.5

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