CAS RN: 103404-95-1
C4:0
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- Product code: starshine_CAS103404-95-1
- Purity/Analytical Methods: >99.0%
103404-95-1 / C4:0
IB-CoA | Isobutyryl coenzyme A lithium salt | CID 16219499
Basic Information
CAS
103404-95-1
Multi CAS
Yes
Molecular Formula
C25H42LiN7O17P3S
Molecular Weight
844.600000
Exact Mass
844.173079
SMILES
[Li].CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C25H42N7O17P3S.Li/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32;/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40);
InChIKey
PGPHNCUNIGLUCX-UHFFFAOYSA-N
Synonyms
IB-CoA
Isobutyryl coenzyme A lithium salt
CID 16219499
MFCD00079368
C25H42LiN7O17P3S
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
9
Fraction Csp3
0.68
Rotatable bonds
20
H-bond acceptors
19
H-bond donors
9
Molar refractivity
187.69
TPSA
363.63
LogP / Solubility
WLOGP
-1.06
MLOGP
-0.86
XLogP3
-1.06
Consensus LogP
-0.99
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.67
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)
-8.62
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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