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CAS 1420-36-6 S-acetoacetylcoenzyme A molecular structure lightbox
CAS RN: 1420-36-6

S-acetoacetylcoenzyme A

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  • Product code: starshine_CAS1420-36-6
  • Purity/Analytical Methods: >99.0%
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1420-36-6 / S-[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]ethyl] 3-oxobutanethioate

Standard CAS: 1420-36-6 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
1420-36-6
Multi CAS
No
Molecular Formula
C25H40N7O18P3S
Molecular Weight
851.600000
Exact Mass
851.136340
SMILES
CC(=O)CC(=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/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKey
OJFDKHTZOUZBOS-CITAKDKDSA-N

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
9
Fraction Csp3
0.64
Rotatable bonds
21
H-bond acceptors
20
H-bond donors
9
Molar refractivity
182.4
TPSA
380.7

LogP / Solubility

WLOGP
-1.36
MLOGP
-1.12
XLogP3
-5.8
Consensus LogP
-2.76
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.59
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)
-8.88

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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