CAS RN: 935863-26-6
Aspyridone A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260426 | 1mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS935863-26-6
- Purity/Analytical Methods: >99.0%
935863-26-6 / 3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
Basic Information
CAS
935863-26-6
Multi CAS
Yes
Molecular Formula
C19H23NO4
Molecular Weight
329.400000
Exact Mass
329.162708
InChI
InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24)/t11-,12-/m0/s1
InChIKey
LIBKJCZUBOETPB-RYUDHWBXSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
93.39
TPSA
90.39
LogP / Solubility
WLOGP
3.71
MLOGP
3.28
XLogP3
3.6
Consensus LogP
3.53
Log S (ESOL)
-4.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.6
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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