CAS RN: 188174-63-2
ARACHIDONOYL COENZYME A (C20:4) LITHIUM SALT
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS188174-63-2
- Purity/Analytical Methods: >99.0%
188174-63-2 / lithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-4-[[3-[2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
Basic Information
CAS
188174-63-2
Multi CAS
No
Molecular Formula
C41H65LiN7O17P3S
Molecular Weight
1059.900000
Exact Mass
1059.353054
SMILES
[Li+].CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=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/C41H66N7O17P3S.Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48;/h8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4-7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56);/q;+1/p-1/b9-8+,12-11+,15-14+,18-17+;/t30-,34-,35-,36+,40-;/m1./s1
InChIKey
PFJKRDANWCBXHE-VKSULDSYSA-M
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
9
Fraction Csp3
0.61
Rotatable bonds
33
H-bond acceptors
20
H-bond donors
8
Molar refractivity
253.28
TPSA
366.46
LogP / Solubility
WLOGP
1.18
MLOGP
1.14
XLogP3
1.18
Consensus LogP
1.17
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.49
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.35
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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